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Sample records for electronically excited alkali

  1. Reactive scattering of electronically excited alkali atoms with molecules

    Energy Technology Data Exchange (ETDEWEB)

    Mestdagh, J.M.; Balko, B.A.; Covinsky, M.H.; Weiss, P.S.; Vernon, M.F.; Schmidt, H.; Lee, Y.T.

    1987-06-01

    Representative families of excited alkali atom reactions have been studied using a crossed beam apparatus. For those alkali-molecule systems in which reactions are also known for ground state alkali and involve an early electron transfer step, no large differences are observed in the reactivity as Na is excited. More interesting are the reactions with hydrogen halides (HCl): it was found that adding electronic energy into Na changes the reaction mechanism. Early electron transfer is responsible of Na(5S, 4D) reactions, but not of Na(3P) reactions. Moreover, the NaCl product scattering is dominated by the HCl/sup -/ repulsion in Na(5S, 4D) reactions, and by the NaCl-H repulsion in the case of Na(3P). The reaction of Na with O/sub 2/ is of particular interest since it was found to be state specific. Only Na(4D) reacts, and the reaction requires restrictive constraints on the impact parameter and the reactants' relative orientation. The reaction with NO/sub 2/ is even more complex since Na(4D) leads to the formation of NaO by two different pathways. It must be mentioned however, that the identification of NaO as product in these reactions has yet to be confirmed.

  2. The reaction dynamics of alkali dimer molecules and electronically excited alkali atoms with simple molecules

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Hongtao [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1995-12-01

    This dissertation presents the results from the crossed molecular beam studies on the dynamics of bimolecular collisions in the gas phase. The primary subjects include the interactions of alkali dimer molecules with simple molecules, and the inelastic scattering of electronically excited alkali atoms with O2. The reaction of the sodium dimers with oxygen molecules is described in Chapter 2. Two reaction pathways were observed for this four-center molecule-molecule reaction, i.e. the formations of NaO2 + Na and NaO + NaO. NaO2 products exhibit a very anisotropic angular distribution, indicating a direct spectator stripping mechanism for this reaction channel. The NaO formation follows the bond breaking of O2, which is likely a result of a charge transfer from Na2 to the excited state orbital of O2-. The scattering of sodium dimers from ammonium and methanol produced novel molecules, NaNH3 and Na(CH3OH), respectively. These experimental observations, as well as the discussions on the reaction dynamics and the chemical bonding within these molecules, will be presented in Chapter 3. The lower limits for the bond dissociation energies of these molecules are also obtained. Finally, Chapter 4 describes the energy transfer between oxygen molecules and electronically excited sodium atoms.

  3. Reaction dynamics of electronically excited alkali atoms with simple molecules

    Energy Technology Data Exchange (ETDEWEB)

    Weiss, P.S.; Mestdagh, J.; Schmidt, H.; Vernon, M.F. Covinsky, M.H.; Balko, B.A.; Lee, Y.T.

    1985-09-01

    The reactions of electronically excited sodium atoms with simple molecules have been studied in crossed molecular beams experiments. Electronically excited Na(3/sup 2/P/sub 3/2/,4/sup 2/D/sub 5/2/, and 5/sup 2/S/sub 1/2) were produced by optical pumping using single frequency dye lasers. The effects of the symmetry, and the orientation and alignment of the excited orbital on the chemical reactivity, and detailed information on the reaction dynamics were derived from measurements of the product angular and velocity distributions.

  4. Reaction dynamics of electronically excited alkali atoms with simpler molecules

    Science.gov (United States)

    Weiss, P. S.; Mestdagh, J. M.; Schmidt, H.; Vernon, M. F.; Covinsky, M. H.; Balko, B. A.; Lee, Y. T.

    1985-05-01

    The reactions of electronically excited sodium atoms with simple molecules have been studied in crossed molecular beams experiments. Electronically excited Na(3(2)P(sub 3/2), 4(2)D(sub 5/2), and 5(2)S(sub 1/2) were produced by optical pumping using single frequency dye lasers. The effects of the symmetry, and the orientation and alignment of the excited orbital on the chemical reactivity, and detailed information on the reaction dynamics were derived from measurements of the product angular and velocity distributions.

  5. Static diode pumped alkali lasers: Model calculations of the effects of heating, ionization, high electronic excitation and chemical reactions

    Science.gov (United States)

    Barmashenko, B. D.; Rosenwaks, S.; Heaven, M. C.

    2013-04-01

    The effects of heating, ionization, high electronic excitation and chemical reactions on the operation of diode pumped alkali lasers (DPALs) with a static, non-flowing gain medium are calculated using a semi-analytical model. Unlike other models, assuming a three-level scheme of the laser and neglecting influence of the temperature on the lasing power, it takes into account the temperature rise and losses of neutral alkali atoms due to ionization and chemical reactions, resulting in decrease of the pump absorption and slope efficiency. Good agreement with measurements in a static DPAL [B.V. Zhdanov, J. Sell, R.J. Knize, Electron. Lett. 44 (2008) 582] is obtained. It is found that the ionization processes have a small effect on the laser operation, whereas the chemical reactions of alkali atoms with hydrocarbons strongly affect the lasing power.

  6. Collective excitations in deformed alkali metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Lipparini, E.; Stringari, S. (Trento Univ. (Italy). Dipartimento di Fisica Istituto Nazionale di Fisica Nucleare, Povo (Italy). Gruppo Collegato di Trento)

    1991-02-01

    A theoretical study of collective excitations in deformed metal clusters is presented. Sum rules are used to study the splittings of the dipole surface plasma resonance originating from the cluster deformation. The vibrating potential model is developed and used to predict the occurrence of a low lying collective mode of orbital magnetic nature. (orig.).

  7. Collective excitations in deformed alkali metal clusters

    Science.gov (United States)

    Lipparini, Enrico; Stringari, Sandro

    1991-06-01

    A theoretical study of collective excitations in deformed metal clusters is presented. Sum rules are used to study the splittings of the dipole surface plasma resonance originating from the cluster deformation. The vibrating potential model is developed and used to predict the occurrence of a low lying collective mode of orbital magnetic nature.

  8. Electron-excited molecule interactions

    Energy Technology Data Exchange (ETDEWEB)

    Christophorou, L.G. (Oak Ridge National Lab., TN (USA) Tennessee Univ., Knoxville, TN (USA). Dept. of Physics)

    1991-01-01

    In this paper the limited but significant knowledge to date on electron scattering from vibrationally/rotationally excited molecules and electron scattering from and electron impact ionization of electronically excited molecules is briefly summarized and discussed. The profound effects of the internal energy content of a molecule on its electron attachment properties are highlighted focusing in particular on electron attachment to vibrationally/rotationally and to electronically excited molecules. The limited knowledge to date on electron-excited molecule interactions clearly shows that the cross sections for certain electron-molecule collision processes can be very different from those involving ground state molecules. For example, optically enhanced electron attachment studies have shown that electron attachment to electronically excited molecules can occur with cross sections 10{sup 6} to 10{sup 7} times larger compared to ground state molecules. The study of electron-excited molecule interactions offers many experimental and theoretical challenges and opportunities and is both of fundamental and technological significance. 54 refs., 15 figs.

  9. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  10. Long-range interactions between excited helium and alkali-metal atoms

    KAUST Repository

    Zhang, J.-Y.

    2012-12-03

    The dispersion coefficients for the long-range interaction of the first four excited states of He, i.e., He(2 1,3S) and He(2 1,3P), with the low-lying states of the alkali-metal atoms Li, Na, K, and Rb are calculated by summing over the reduced matrix elements of the multipole transition operators. For the interaction between He and Li the uncertainty of the calculations is 0.1–0.5%. For interactions with other alkali-metal atoms the uncertainty is 1–3% in the coefficient C5, 1–5% in the coefficient C6, and 1–10% in the coefficients C8 and C10. The dispersion coefficients Cn for the interaction of He(2 1,3S) and He(2 1,3P) with the ground-state alkali-metal atoms and for the interaction of He(2 1,3S) with the alkali-metal atoms in their first 2P states are presented in this Brief Report. The coefficients for other pairs of atomic states are listed in the Supplemental Material.

  11. Symmetry characterization of electrons and lattice excitations

    Directory of Open Access Journals (Sweden)

    Schober H.

    2012-03-01

    Full Text Available Symmetry concerns all aspects of a physical system from the electronic orbitals to structural and magnetic excitations. In this article we will try to elaborate the fundamental connection between symmetry and excitations. As excitations are manyfold in physical systems it is impossible to treat them exhaustively. We thus concentrate on the two topics of Bloch electrons and phonons. These two examples are complementary in the sense that Bloch electrons describe single particles in an external periodic potential while phonons exemplify a decoupled system of interacting particles. The way we develop the argument gives as by-product a short account of molecular orbitals and molecular vibrations.

  12. Electron Excitation of High Dipole Moment Molecules

    Science.gov (United States)

    Goldsmith, Paul; Kauffmann, Jens

    2018-01-01

    Emission from high-dipole moment molecules such as HCN allows determination of the density in molecular clouds, and is often considered to trace the “dense” gas available for star formation. We assess the importance of electron excitation in various environments. The ratio of the rate coefficients for electrons and H2 molecules, ~10^5 for HCN, yields the requirements for electron excitation to be of practical importance if n(H2) 10^{-5}, where the numerical factors reflect critical values n_c(H2) and X^*(e-). This indicates that in regions where a large fraction of carbon is ionized, X(e-) will be large enough to make electron excitation significant. The situation is in general similar for other “high density tracers”, including HCO+, CN, and CS. But there are significant differences in the critical electron fractional abundance, X^*(e-), defined by the value required for equal effect from collisions with H2 and e-. Electron excitation is, for example, unimportant for CO and C+. Electron excitation may be responsible for the surprisingly large spatial extent of the emission from dense gas tracers in some molecular clouds (Pety et al. 2017, Kauffmann, Goldsmith et al. 2017, A&A, submitted). The enhanced estimates for HCN abundances and HCN/CO and HCN/HCO+ ratios observed in the nuclear regions of luminous galaxies may be in part a result of electron excitation of high dipole moment tracers. The importance of electron excitation will depend on detailed models of the chemistry, which may well be non-steady state and non--static.

  13. Electron excitation of a Jovian Aurora

    Science.gov (United States)

    Heaps, M. G.; Bass, J. N.; Green, A. E. S.

    1973-01-01

    Because Jupiter possesses a magnetic field, auroral activity is very likely. The auroral emissions due to electron precipitation are estimated for a model atmosphere with and without helium. The incident primary electrons, which are characterized by representative spectra, are degraded in energy by applying the continuous slow down approximation. All secondaries, tertiaries, and higher generation electrons are assumed to be absorbed locally. A compilation of excitation, dissociation, and ionization cross section data for H, H2, and He are used to model all aspects of the energy deposition process. Volume emission rates are calculated from the total direct excitation rates, and appropriate corrections for cascading are applied. Helium emissions are relatively small because the majority of electrons are absorbed above the region of maximum He concentration.

  14. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    imental side, high attention to alkali antimonides has been paid for exploration ..... The negative region corresponds to the attenuation where the maximum reflectivity occurs, which is a common effect due to the increase in the free carrier concentration. ... incident electromagnetic radiations in the energy range from. 2.80 to 8 ...

  15. Search for Excited Electrons at HERA

    CERN Document Server

    Adloff, C.; Andrieu, B.; Anthonis, T.; Astvatsatourov, A.; Babaev, A.; Bahr, J.; Baranov, P.; Barrelet, E.; Bartel, W.; Baumgartner, S.; Becker, J.; Beckingham, M.; Beglarian, A.; Behnke, O.; Belousov, A.; Berger, C.; Berndt, T.; Bizot, J.C.; Bohme, J.; Boudry, V.; Braunschweig, W.; Brisson, V.; Broker, H.B.; Brown, D.P.; Bruncko, D.; Busser, F.W.; Bunyatyan, A.; Burrage, A.; Buschhorn, G.; Bystritskaya, L.; Campbell, A.J.; Caron, S.; Cassol-Brunner, F.; Clarke, D.; Collard, C.; Contreras, J.G.; Coppens, Y.R.; Coughlan, J.A.; Cousinou, M.C.; Cox, B.E.; Cozzika, G.; Cvach, J.; Dainton, J.B.; Dau, W.D.; Daum, K.; Davidsson, M.; Delcourt, B.; Delerue, N.; Demirchyan, R.; De Roeck, A.; De Wolf, E.A.; Diaconu, C.; Dingfelder, J.; Dixon, P.; Dodonov, V.; Dowell, J.D.; Droutskoi, A.; Dubak, A.; Duprel, C.; Eckerlin, Guenter; Eckstein, D.; Efremenko, V.; Egli, S.; Eichler, R.; Eisele, F.; Eisenhandler, E.; Ellerbrock, M.; Elsen, E.; Erdmann, M.; Erdmann, W.; Faulkner, P.J.W.; Favart, L.; Fedotov, A.; Felst, R.; Ferencei, J.; Ferron, S.; Fleischer, M.; Fleischmann, P.; Fleming, Y.H.; Flugge, G.; Fomenko, A.; Foresti, I.; Formanek, J.; Franke, G.; Frising, G.; Gabathuler, E.; Gabathuler, K.; Garvey, J.; Gassner, J.; Gayler, Joerg; Gerhards, R.; Gerlich, C.; Ghazaryan, Samvel; Goerlich, L.; Gogitidze, N.; Grab, C.; Grabski, V.; Grassler, H.; Greenshaw, T.; Grindhammer, Guenter; Hadig, T.; Haidt, D.; Hajduk, L.; Haller, J.; Heinemann, B.; Heinzelmann, G.; Henderson, R.C.W.; Hengstmann, S.; Henschel, H.; Heremans, R.; Herrera, G.; Herynek, I.; Hildebrandt, M.; Hilgers, M.; Hiller, K.H.; Hladky, J.; Hoting, P.; Hoffmann, D.; Horisberger, R.; Hovhannisyan, A.; Hurling, S.; Ibbotson, M.; Issever, C.; Jacquet, M.; Jaffre, M.; Janauschek, L.; Janssen, X.; Jemanov, V.; Jonsson, L.; Johnson, C.; Johnson, D.P.; Jones, M.A.S.; Jung, H.; Kant, D.; Kapichine, M.; Karlsson, M.; Karschnick, O.; Katzy, J.; Keil, F.; Keller, N.; Kennedy, J.; Kenyon, I.R.; Kiesling, Christian M.; Kjellberg, P.; Klein, M.; Kleinwort, C.; Kluge, T.; Knies, G.; Koblitz, B.; Kolya, S.D.; Korbel, V.; Kostka, P.; Kotelnikov, S.K.; Koutouev, R.; Koutov, A.; Kroseberg, J.; Kruger, K.; Kuhr, T.; Lamb, D.; Landon, M.P.J.; Lange, W.; Lastovicka, T.; Laycock, P.; Lebailly, E.; Lebedev, A.; Leissner, B.; Lemrani, R.; Lendermann, V.; Levonian, S.; List, B.; Lobodzinska, E.; Lobodzinski, B.; Loginov, A.; Loktionova, N.; Lubimov, V.; Luders, S.; Luke, D.; Lytkin, L.; Malden, N.; Malinovski, E.; Mangano, S.; Maracek, R.; Marage, P.; Marks, J.; Marshall, R.; Martyn, H.U.; Martyniak, J.; Maxfield, S.J.; Meer, D.; Mehta, A.; Meier, K.; Meyer, A.B.; Meyer, H.; Meyer, J.; Michine, S.; Mikocki, S.; Milstead, D.; Mohrdieck, S.; Mondragon, M.N.; Moreau, F.; Morozov, A.; Morris, J.V.; Muller, K.; Murin, P.; Nagovizin, V.; Naroska, B.; Naumann, J.; Naumann, T.; Newman, Paul R.; Niebergall, F.; Niebuhr, C.; Nix, O.; Nowak, G.; Nozicka, M.; Olivier, B.; Olsson, J.E.; Ozerov, D.; Panassik, V.; Pascaud, C.; Patel, G.D.; Peez, M.; Perez, E.; Petrukhin, A.; Phillips, J.P.; Pitzl, D.; Poschl, R.; Potachnikova, I.; Povh, B.; Rauschenberger, J.; Reimer, P.; Reisert, B.; Risler, C.; Rizvi, E.; Robmann, P.; Roosen, R.; Rostovtsev, A.; Rusakov, S.; Rybicki, K.; Sankey, D.P.C.; Schatzel, S.; Scheins, J.; Schilling, F.P.; Schleper, P.; Schmidt, D.; Schmidt, S.; Schmitt, S.; Schneider, M.; Schoeffel, L.; Schoning, A.; Schorner, T.; Schroder, V.; Schultz-Coulon, H.C.; Schwanenberger, C.; Sedlak, K.; Sefkow, F.; Chekelian, V.; Sheviakov, I.; Shtarkov, L.N.; Sirois, Y.; Sloan, T.; Smirnov, P.; Soloviev, Y.; South, D.; Spaskov, V.; Specka, Arnd E.; Spitzer, H.; Stamen, R.; Stella, B.; Stiewe, J.; Strauch, I.; Straumann, U.; Tchetchelnitski, S.; Thompson, Graham; Thompson, P.D.; Tomasz, F.; Traynor, D.; Truoel, Peter; Tsipolitis, G.; Tsurin, I.; Turnau, J.; Turney, J.E.; Tzamariudaki, E.; Uraev, A.; Urban, Marcel; Usik, A.; Valkar, S.; Valkarova, A.; Vallee, C.; Van Mechelen, P.; Vargas Trevino, A.; Vassiliev, S.; Vazdik, Y.; Veelken, C.; Vest, A.; Vichnevski, A.; Wacker, K.; Wagner, J.; Wallny, R.; Waugh, B.; Weber, G.; Wegener, D.; Werner, C.; Werner, N.; Wessels, M.; White, G.; Wiesand, S.; Wilksen, T.; Winde, M.; Winter, G.G.; Wissing, C.; Wobisch, M.; Woehrling, E.E.; Wunsch, E.; Wyatt, A.C.; Zacek, J.; Zalesak, J.; Zhang, Z.; Zhokin, A.; Zomer, F.; zur Nedden, M.

    2002-01-01

    A search for excited electron e* production is described in which the electroweak decays e*->e gamma, e*->e Z and e*->nu W are considered. The data used correspond to an integrated luminosity of 120 pb^(-1) taken in e^(+-)p collisions from 1994 to 2000 with the H1 detector at HERA at centre-of-mass energies of 300 and 318 GeV. No evidence for a signal is found. Mass dependent exclusion limits are derived for the ratio of the couplings to the compositeness scale, f/Lambda. These limits extend the excluded region to higher masses than has been possible in previous direct searches for excited electrons.

  16. Excited state electron affinity calculations for aluminum

    Science.gov (United States)

    Hussein, Adnan Yousif

    2017-08-01

    Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.

  17. Cooper minima in the transitions from low-excited and Rydberg states of alkali-metal atoms

    OpenAIRE

    Beterov, I. I.; Mansell, C. W.; Yakshina, E. A.; Ryabtsev, I. I.; Tretyakov, D. B.; Entin, V. M.; MacCormick, C.; Piotrowicz, M. J.; Kowalczyk, A.; Bergamini, S.

    2012-01-01

    The structure of the Cooper minima in the transition probabilities and photoionization cross-sections for low-excited and Rydberg nS, nP, nD and nF states of alkali-metal atoms has been studied using a Coulomb approximation and a quasiclassical model. The range of applicability of the quasiclassical model has been defined from comparison with available experimental and theoretical data on dipole moments, oscillator strengths, and photoionization cross-sections. A new Cooper minimum for transi...

  18. Electron Impact Excitation-Ionization of Molecules

    Science.gov (United States)

    Ali, Esam Abobakr A.

    In the last few decades, the study of atomic collisions by electron-impact has made significant advances. The most difficult case to study is electron impact ionization of molecules for which many approximations have to be made and the validity of these approximations can only be checked by comparing with experiment. In this thesis, I have examined the Molecular three-body distorted wave (M3DW) or Molecular four-body distorted wave (M4DW) approximations for electron-impact ionization. These models use a fully quantum mechanical approach where all particles are treated quantum mechanically and the post collision interaction (PCI) is treated to all orders of perturbation. These electron impact ionization collisions play central roles in the physics and chemistry of upper atmosphere, biofuel, the operation of discharges and lasers, radiation induced damage in biological material like damage to DNA by secondary electrons, and plasma etching processes. For the M3DW model, I will present results for electron impact single ionization of small molecules such as Water, Ethane, and Carbon Dioxide and the much larger molecules Tetrahydrofuran, phenol, furfural, 1-4 Benzoquinone. I will also present results for the four-body problem in which there are two target electrons involved in the collision. M4DW results will be presented for dissociative excitation-ionization of orientated D2. I will show that M4DW calculations using a variational wave function for the ground state that included s- and p- orbital states give better agreement to the experimental measurements than a ground state approximated as a product of two 1s-type Dyson orbitals.

  19. Electron affinity and excited states of methylglyoxal

    Science.gov (United States)

    Dauletyarov, Yerbolat; Dixon, Andrew R.; Wallace, Adam A.; Sanov, Andrei

    2017-07-01

    Using photoelectron imaging spectroscopy, we characterized the anion of methylglyoxal (X2A″ electronic state) and three lowest electronic states of the neutral methylglyoxal molecule: the closed-shell singlet ground state (X1A'), the lowest triplet state (a3A″), and the open-shell singlet state (A1A″). The adiabatic electron affinity (EA) of the ground state, EA(X1A') = 0.87(1) eV, spectroscopically determined for the first time, compares to 1.10(2) eV for unsubstituted glyoxal. The EAs (adiabatic attachment energies) of two excited states of methylglyoxal were also determined: EA(a3A″) = 3.27(2) eV and EA(A1A″) = 3.614(9) eV. The photodetachment of the anion to each of these two states produces the neutral species near the respective structural equilibria; hence, the a3A″ ← X2A″ and A1A″ ← X2A″ photodetachment transitions are dominated by intense peaks at their respective origins. The lowest-energy photodetachment transition, on the other hand, involves significant geometry relaxation in the X1A' state, which corresponds to a 60° internal rotation of the methyl group, compared to the anion structure. Accordingly, the X1A' ← X2A″ transition is characterized as a broad, congested band, whose vertical detachment energy, VDE = 1.20(4) eV, significantly exceeds the adiabatic EA. The experimental results are in excellent agreement with the ab initio predictions using several equation-of-motion methodologies, combined with coupled-cluster theory.

  20. Electron impact excitation of helium atom

    Science.gov (United States)

    Han, Xiao-Ying; Zeng, De-Ling; Gao, Xiang; Li, Jia-Ming

    2015-08-01

    A method to deal with the electron impact excitation cross sections of an atom from low to high incident energies are presented. This method combines the partial wave method and the first Born approximation (FBA), i.e., replacing the several lowest partial wave cross sections of the total cross sections within FBA by the corresponding exact partial wave cross sections. A new set of codes are developed to calculate the FBA partial wave cross sections. Using this method, the convergent e-He collision cross sections of optical-forbidden and optical-allowed transitions at low to high incident energies are obtained. The calculation results demonstrate the validity and efficiency of the method. Project supported by the National Basic Research Program of China (Grant Nos. 2011CB921501 and 2013CB922200), the National Natural Science Foundation of China (Grant Nos. 11274035, 11275029, 11328401, 11371218, 11474031, 11474032, and 11474034), and the Foundation of Development of Science and Technology of Chinese Academy of Engineering Physics (Grant Nos. 2013A0102005 and 2014A0102005).

  1. Structural effects on the electronic characteristics of intramolecularly intercalated alkali-rubrene complexes

    Energy Technology Data Exchange (ETDEWEB)

    Li, Tsung-Lung, E-mail: quantum@mail.ncyu.edu.tw [Department of Electrophysics, National Chia-Yi University, 300 Hsueh-Fu Road, Chiayi, 60004, Taiwan, ROC (China); Lu, Wen-Cai, E-mail: wencailu@jlu.edu.cn [Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao, Shandong 266071 (China); State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021 (China)

    2016-11-01

    The geometric and electronic structures of neutral monolithium- and monosodium-rubrene (Li{sub 1} Rub and Na{sub 1} Rub) isomers are investigated and compared with monopotassium-rubrene (K{sub 1} Rub). Based on the alkali binding site, all isomers of these alkali-rubrene complexes can be subdivided into two types: intramolecularly intercalated and extramolecularly adsorbed. The minimum-energy Li{sub 1} Rub and Na{sub 1} Rub are intercalated structures, whereas the minimum-energy K{sub 1} Rub is adsorbed. The fact that the intercalated Li{sub 1} Rub and Na{sub 1} Rub structures are energetically favorable over the adsorbed ones can be explained by two energy rules. First, “double” proximity of the intercalating alkali element to a pair of phenyl side groups enormously reduces the total energy. Second, accommodation of a minuscule intercalant does not significantly deform the carbon frame and, thus, increases the energy only by a small amount. Additionally, the peculiar effects of intramolecular intercalation on the electronic structures of molecules are also studied in this simulation of monoalkali intercalation. In the monoalkali-intercalated rubrene complex, only one of the two pairs of phenyl groups of rubrene is intercalated, intentionally leaving another pair pristine, which facilitates the comparison of electronic structures between the intercalated and pristine pairs of phenyl side groups in a single molecule. The uniformity of chemical environments of the phenyl groups of the intercalated Li{sub 1} Rub/Na{sub 1} Rub is deteriorated by the incorporation of the intercalant, and leads to their spectral characteristics in contrast to K{sub 1} Rub. In particular, the introduction of the intercalant promotes the carbon 2p orbitals of the intercalated phenyl pair to take part in the electronic structures of the HOMO and LUMO peaks of Li{sub 1} Rub/Na{sub 1} Rub. The unpaired electron in the HOMO is delocalized over the backbone with higher probability of

  2. Coupled ion redistribution and electronic breakdown in low-alkali boroaluminosilicate glass

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Doo Hyun, E-mail: cooldoo@add.re.kr [Agency for Defense Development, Daejeon 305-600 (Korea, Republic of); Randall, Clive, E-mail: car4@psu.edu; Furman, Eugene, E-mail: euf1@psu.edu; Lanagan, Michael, E-mail: mxl46@psu.edu [Center for Dielectrics and Piezoelectrics, Materials Research Institute, The Pennsylvania State University, N-329 Millennium Science Complex, University Park, Pennsylvania 16802 (United States)

    2015-08-28

    Dielectrics with high electrostatic energy storage must have exceptionally high dielectric breakdown strength at elevated temperatures. Another important consideration in designing a high performance dielectric is understanding the thickness and temperature dependence of breakdown strengths. Here, we develop a numerical model which assumes a coupled ionic redistribution and electronic breakdown is applied to predict the breakdown strength of low-alkali glass. The ionic charge transport of three likely charge carriers (Na{sup +}, H{sup +}/H{sub 3}O{sup +}, Ba{sup 2+}) was used to calculate the ionic depletion width in low-alkali boroaluminosilicate which can further be used for the breakdown modeling. This model predicts the breakdown strengths in the 10{sup 8}–10{sup 9 }V/m range and also accounts for the experimentally observed two distinct thickness dependent regions for breakdown. Moreover, the model successfully predicts the temperature dependent breakdown strength for low-alkali glass from room temperature up to 150 °C. This model showed that breakdown strengths were governed by minority charge carriers in the form of ionic transport (mostly sodium) in these glasses.

  3. Search for excited charged leptons in electron positron collisions

    CERN Document Server

    Vachon, Brigitte Marie Christine; Sobie, Randall

    2002-01-01

    A search for evidence that fundamental particles are made of smaller subconstituents is performed. The existence of excited states of fundamental particles would be an unambiguous indication of their composite nature. Experimental signatures compatible with the production of excited states of charged leptons in electron-positron collisions are studied. The data analysed were collected by the OPAL detector at the LEP collider. No evidence for the existence of excited states of charged leptons was found. Upper limits on the product of the cross-section and the electromagnetic branching fraction are inferred. Using results from the search for singly produced excited leptons, upper limits on the ratio of the excited lepton coupling constant to the compositeness scale are calculated. From pair production searches, 95% confidence level lower limits on the masses of excited electrons, muons and taus are determined to be 103.2 GeV.

  4. Vibronic transitions in the alkali-metal (Li, Na, K, Rb) - alkaline-earth-metal (Ca, Sr) series: A systematic analysis of de-excitation mechanisms based on the graphical mapping of Frank-Condon integrals

    Science.gov (United States)

    Pototschnig, Johann V.; Meyer, Ralf; Hauser, Andreas W.; Ernst, Wolfgang E.

    2017-02-01

    Research on ultracold molecules has seen a growing interest recently in the context of high-resolution spectroscopy and quantum computation. After forming weakly bound molecules from atoms in cold collisions, the preparation of molecules in low vibrational levels of the ground state is experimentally challenging, and typically achieved by population transfer using excited electronic states. Accurate potential energy surfaces are needed for a correct description of processes such as the coherent de-excitation from the highest and therefore weakly bound vibrational levels in the electronic ground state via couplings to electronically excited states. This paper is dedicated to the vibrational analysis of potentially relevant electronically excited states in the alkali-metal (Li, Na, K, Rb)- alkaline-earth metal (Ca,Sr) diatomic series. Graphical maps of Frank-Condon overlap integrals are presented for all molecules of the group. By comparison to overlap graphics produced for idealized potential surfaces, we judge the usability of the selected states for future experiments on laser-enhanced molecular formation from mixtures of quantum degenerate gases.

  5. Electronically excited states of tryptamine and its microhydrated complex

    NARCIS (Netherlands)

    Schmitt, M.; Brause, R.; Marian, C.M.; Salzmann, S.; Meerts, W.L.

    2006-01-01

    The lowest electronically excited singlet states of tryptamine and the tryptamine (H2O)(1) cluster have been studied, using time dependent density functional theory for determination of the geometries and multireference configuration interaction for the vertical and adiabatic excitation energies,

  6. Enhanced negative ion formation via electron attachment to electronically-excited states

    Energy Technology Data Exchange (ETDEWEB)

    Pinnaduwage, L.A. [Oak Ridge National Lab., TN (United States). Health Sciences Research Div.]|[Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics

    1995-12-31

    Recent basic studies on electron attachment to laser-excited molecules show that electron attachment to electronically-excited states can have orders of magnitude larger cross sections compared to the respective ground electronic states. Even though systematic studies have not been conducted, there are indications that electronically-excited states may play a significant role in negative ion formation in gas discharges. The high-lying Rydberg states could be of particular significance since, (i) their production efficiencies are high, and (ii) they have comparatively long lifetimes. Such states could be populated in discharge sources via direct electron impact or via excitation transfer from metastable states of inert gases.

  7. Search for excited electrons in ep collisions at HERA

    Energy Technology Data Exchange (ETDEWEB)

    Aaron, F.D. [National Inst. for Physics and Nuclear Engineering (NIPNE), Bucharest (Romania)]|[Bucharest Univ. (Romania). Faculty of Physics; Alexa, C. [National Inst. for Physics and Nuclear Engineering (NIPNE), Bucharest (Romania); Andreev, V. [Lebedev Physical Inst., Moscow (RU)] (and others)

    2008-05-15

    A search for excited electrons is performed using the full e{sup {+-}}p data sample collected by the H1 experiment at HERA, corresponding to a total luminosity of 475 pb{sup -1}. The electroweak decays of excited electrons e{sup *} {yields}e{gamma}, e{sup *} {yields}eZ and e{sup *} {yields}{nu}W with subsequent hadronic or leptonic decays of the W and Z bosons are considered. No evidence for excited electron production is found. Mass dependent exclusion limits on e{sup *} production cross sections and on the ratio f/{lambda} of the coupling to the compositeness scale are derived within gauge mediated models. These limits extend the excluded region compared to previous excited electron searches. The e{sup *} production via contact interactions is also addressed for the first time in ep collisions. (orig.)

  8. Electronic structure and Fano antiresonance of chromium Cr(III) ions in alkali silicate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Taktak, Olfa, E-mail: taktak.olfa@gmail.com; Souissi, Hajer; Souha, Kammoun

    2015-05-15

    The optical properties of the Cr{sup 3+} doped in alkali silicate glasses X{sub 2}O–SiO{sub 2} with different modifier cations X=Li, Na and K have been investigated by Villian et al. This work investigates a theoretical crystal-field analysis of the electronic energy levels of Cr{sup 3+} in these glasses. This analysis based on the Racah theory was carried out for the Chromium (III) center with an O{sub h} site symmetry. The objective of this study is to determine the effect of glass matrix modifier on the Racah B, C and crystal-field Dq parameters. The effect of the glass matrix environment on these parameters is also reported by comparison with alkali cadmium borosulphate, phosphate and borate glasses. The interference dips observed in the broad band {sup 4}T{sub 2g}({sup 4}F) result from interaction with the {sup 2}E{sub g}({sup 2}G) and {sup 2}T{sub 1g}({sup 2}G) sharp levels are known as the Fano antiresonance model. This feature is qualitatively studied using the adiabatic potential surfaces for the quartet {sup 4}T{sub 2g}({sup 4}F) and doublet {sup 2}E{sub g}({sup 2}G) levels. - Highlights: • The electronic structure of Cr{sup 3+} in alkali silicate glasses X{sub 2}O–SiO{sub 2} (X=Li,Na,K) was performed. • The theoretical study, based on Racah theory, permits us to deduce the energy levels. • The observed interference dip in absorption spectra is related to Fano antiresonance.

  9. Extremely confined gap surface-plasmon modes excited by electrons

    DEFF Research Database (Denmark)

    Raza, Søren; Stenger, Nicolas; Pors, Anders Lambertus

    2014-01-01

    High-spatial and energy resolution electron energy-loss spectroscopy (EELS) can be used for detailed characterization of localized and propagating surface-plasmon excitations in metal nanostructures, giving insight into fundamental physical phenomena and various plasmonic effects. Here, applying...... EELS to ultra-sharp convex grooves in gold, we directly probe extremely confined gap surface-plasmon (GSP) modes excited by swift electrons in nanometre-wide gaps. We reveal the resonance behaviour associated with the excitation of the antisymmetric GSP mode for extremely small gap widths, down to ~5...

  10. Direct conversion of graphite into diamond through electronic excited states

    CERN Document Server

    Nakayama, H

    2003-01-01

    An ab initio total energy calculation has been performed for electronic excited states in diamond and rhombohedral graphite by the full-potential linearized augmented plane wave method within the framework of the local density approximation (LDA). First, calculations for the core-excited state in diamond have been performed to show that the ab initio calculations based on the LDA describe the wavefunctions in the electronic excited states as well as in the ground state quite well. Fairly good coincidence with both experimental data and theoretical prediction has been obtained for the lattice relaxation of the core exciton state. The results of the core exciton state are compared with nitrogen-doped diamond. Next, the structural stability of rhombohedral graphite has been investigated to examine the possibility of the transition into the diamond structure through electronic excited states. While maintaining the rhombohedral symmetry, rhombohedral graphite can be spontaneously transformed to cubic diamond. Tota...

  11. Ultrafast electron diffraction studies of optically excited thin bismuth films

    Energy Technology Data Exchange (ETDEWEB)

    Rajkovic, Ivan

    2008-10-21

    This thesis contains work on the design and the realization of an experimental setup capable of providing sub-picosecond electron pulses for ultrafast electron diffraction experiments, and performing the study of ultrafast dynamics in bismuth after optical excitation using this setup. (orig.)

  12. Excited electronic state decomposition mechanisms of clusters of ...

    Indian Academy of Sciences (India)

    In this report, electronically non-adiabatic decomposition pathways of clusters of dimethylnitramine and aluminum (DMNA-Al and DMNA-Al2) are discussed in comparison to isolated dimethylnitramine (DMNA). Electronically excited state processes of DMNA-Al and DMNA-Al2 are explored using the complete active space ...

  13. Rotational excitation of interstellar molecular ions by electrons

    Energy Technology Data Exchange (ETDEWEB)

    Faure, A [Laboratoire d' Astrophysique, UMR 5571 CNRS, Universite Joseph-Fourier, B.P. 53, 38041 Grenoble cedex 09 (France); Tennyson, J [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Kokoouline, V [Department of Physics, University of Central Florida, Orlando, Florida 32816 (United States); Greene, Chris H, E-mail: afaure@obs.ujf-grenoble.f [Department of Physics and JILA, University of Colorado, Boulder, Colorado 80309-0440 (United States)

    2009-11-15

    Electrons are known to be efficient in rotationally exciting molecular ions in cold ionized media. Rotational effects have also been shown to affect the dissociative recombination (DR) process. Electron collisions are thus expected to play a significant role in the thermalization and dissociation dynamics of molecular ions, both in the laboratory and in space. Using the molecular R-matrix method combined with the Adiabatic-Nuclei-Rotation (ANR) approximation corrected for threshold and closed-channel effects, we have computed new rate coefficients for the rotational excitation of H{sup +}{sub 3} and HCO{sup +} by electrons at temperatures from 10 to 1 000K. At temperatures above rotational thresholds, rotational rates are found to compete or even dominate those of dissociative recombination, suggesting that electron collisions provide a possible source of rotational (de)excitation in DR measurements.

  14. An Exciting Aspect of Nanotechnology: Unimolecular Electronics

    Directory of Open Access Journals (Sweden)

    Metzger R. M.

    2013-08-01

    Full Text Available This is a brief update on our experimental work towards better one-molecule-thick monolayer rectifiers of electrical current, and on theoretical progress towards a one-molecule amplifier of electrical current. This program aims to provide electronic devices at the 2 to 3 nm level, as a dramatic advance towards practical integrated circuits of the future.

  15. Ab Initio molecular dynamics with excited electrons

    NARCIS (Netherlands)

    Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D.

    1994-01-01

    A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers.

  16. Multipair excitations in the two-dimensional electron gas

    Science.gov (United States)

    Pederiva, F.; Emperador, A.; Lipparini, E.

    2002-10-01

    We present a sum-rule study of spin multipair excitations in the two-dimensional electron gas. The cubic-energy-weighted sum rule m3=∫S(q,ω)ω3dω is microscopically calculated taking into account the effect of dynamical correlations. The comparison among exact sum rules and the ones derived within Landau theory allows us to give a proper estimate of the average spin multipair excitation energy and a rigorous lower bound for the multipair contribution to the static form factor in the low-q limit. The relative importance of spin multipair excitations in two- and three-dimensional electron gases is discussed. Finally, numerical results of the contribution of multipair excitations to the m3 sum rule in the density channel are given.

  17. Probing excited electronic states and ionisation mechanisms of fullerenes

    OpenAIRE

    Johansson, Olof; Campbell, Eleanor E. B.

    2013-01-01

    Fullerenes are interesting model systems for probing the complex, fundamental electron dynamics and ionisation mechanisms of large molecules and nanoparticles. In this Tutorial Review we explain how recent experimental and theoretical advances are providing insight into the interesting phenomenon of thermal electron emission from molecular systems and the properties of hydrogenic, diffuse, excited electronic states, known as superatom molecular orbitals, which are responsible for relatively s...

  18. Accessing a low-lying bound electronic state of the alkali oxides, LiO and NaO, using laser induced fluorescence

    Science.gov (United States)

    Pugh, J. V.; Shen, K. K.; Winstead, C. B.; Gole, J. L.

    1996-01-01

    The first laser based probe for the sodium and lithium monoxides is established. The Li(Na)+N 2O reactions studied in a multiple collision entrainment mode produce the LiO and NaO ground X 2Π and low-lying monoxide excited states. In contrast to the alkali halides, laser induced excitation spectroscopy confirms that the LiO and NaO B 2Π states, counter to recent predictions, are located at energies well below the ground state dissociation asymptote and, as predicted, possess significant binding energies. An assignment of the laser induced excitation spectra (LIF) for the B 2Π-X 2Π transitions of LiO in the region 3940-4300 Å is based on a direct correlation with the observed chemiluminescence (CL) from the lowest level of the LiO B 2Π state ( ˜4000-7000 Å) and high quality ab initio calculations for the ground state. The self-consistent assignment of the observed LIF and CL spectra makes use of the complimentary extended progressions in the X 2Π (CL) and B 2Π (LIF) vibrational level structure which results from the significant shift of the B 2Π excited state potential relative to that of the ground state. The experimental data are consistent with an excited state vibrational frequency separation of order 130 cm -1, and T e( B2Π) ≈ 26078 ± 800 cm-1. The latter value, in correlation with the ground state dissociation energy of LiO, suggests a B 2Π excited state dissociation energy well in excess of 2000 cm -1. The radiative lifetimes of the lowest levels of the LiO B 2Π state, isoergic with the highest levels of the LiO ground state, are determined to be in excess of 600 ns. The corresponding NaO excitation spectra in the range 6680-7250 Å also correlate well with ab initio calculations for the ground electronic state of NaO. Within this study, we provide optical signatures which one might consider to monitor LiO or NaO in process streams. In correlation with the observed chemiluminescence from B 2Π states of the higher alkali oxides KO, RbO, and

  19. The impact of alkali metal halide electron donor complexes in the photocatalytic degradation of pentachlorophenol

    Energy Technology Data Exchange (ETDEWEB)

    Khuzwayo, Z., E-mail: zack.khuzwayo@up.ac.za; Chirwa, E.M.N

    2017-01-05

    Highlights: • Facilitation of photocatalysis using simple metal-halides as VB hole scavengers. • Recombination prevention by coupled valence and conduction band approaches. • Determination of anions critical levels beyond which process retardation occurs. • Determination of the photocatalytic process rate of reaction kinetics. - Abstract: The performance of photocatalytic oxidation of chemical pollutants is subjected to the presence of anion complexes in natural waters. This study investigated the influence of alkali metal (Na{sup +} (sodium), K{sup +} (potassium)) halides (Cl{sup −} (chloride), Br{sup −} (bromide), F{sup −} (fluoride)) as inorganic ion sources in the photocatalytic degradation of pentachlorophenol (PCP) in batch systems. It was found that the exclusive presence of halides in the absence of an electron acceptor adequately facilitated the photocatalyst process below critical levels of anion populations, where beyond the critical point the process was significantly hindered. Below the determined critical point, the performance in some cases near matches that of the facilitation of the photocatalytic process by exclusive oxygen, acting as an electron scavenger. The coupling of halide ions and oxygenation presented significantly improved photo-oxidation of PCP, this was confirmed by the inclusion of formic acid as a comparative electron donor. The Langmuir-Hinshelwood kinetic expression was used to calculate the performance rate kinetics. The probable impact of the halide anions was discussed with regards to the process of electron hole pair recombination prevention.

  20. Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes

    Science.gov (United States)

    Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula; Lathiotakis, Nektarios N.; Georgiadou, Dimitra G.; Vasilopoulou, Maria; Argitis, Panagiotis

    2014-05-01

    Density functional theory (DFT) and Time Dependent DFT calculations on triphenyl sulfonium cation (TPS) and the salts of TPS with triflate, nonaflate, perfluoro-1-octanesulfonate and hexafluoro antimonate anions are presented. These systems are widely used as cationic photoinitiators and as electron ejection layer for polymer light-emitting diodes. While some differences exist in the electronic structure of the different salts, their lowest energy intense absorption maxima are calculated at nearly the same energy for all systems. The first excited state of TPS and of the TPS salts is dissociating. Electron addition to the TPS salts lowers their energy by 1.0-1.33 eV.

  1. Computer simulation of cluster impact induced electronic excitation of solids

    Energy Technology Data Exchange (ETDEWEB)

    Weidtmann, B.; Hanke, S.; Duvenbeck, A. [Fakultät für Physik, Universität Duisburg-Essen, 47048 Duisburg (Germany); Wucher, A., E-mail: andreas.wucher@uni-deu.de [Fakultät für Physik, Universität Duisburg-Essen, 47048 Duisburg (Germany)

    2013-05-15

    We present a computational study of electronic excitation upon bombardment of a metal surface with cluster projectiles. Our model employs a molecular dynamics (MD) simulation to calculate the particle dynamics following the projectile impact. Kinetic excitation is implemented via two mechanisms describing the electronic energy loss of moving particles: autoionization in close binary collisions and a velocity proportional friction force resulting from direct atom–electron collisions. Two different friction models are compared with respect to the predicted sputter yields after single atom and cluster bombardment. We find that a density dependent friction coefficient leads to a significant reduction of the total energy transferred to the electronic sub-system as compared to the Lindhard friction model, thereby strongly enhancing the predicted sputter yield under cluster bombardment conditions. In contrast, the yield predicted for monoatomic projectile bombardment remains practically unchanged.

  2. Minimal-excitation states for electron quantum optics using levitons.

    Science.gov (United States)

    Dubois, J; Jullien, T; Portier, F; Roche, P; Cavanna, A; Jin, Y; Wegscheider, W; Roulleau, P; Glattli, D C

    2013-10-31

    The on-demand generation of pure quantum excitations is important for the operation of quantum systems, but it is particularly difficult for a system of fermions. This is because any perturbation affects all states below the Fermi energy, resulting in a complex superposition of particle and hole excitations. However, it was predicted nearly 20 years ago that a Lorentzian time-dependent potential with quantized flux generates a minimal excitation with only one particle and no hole. Here we report that such quasiparticles (hereafter termed levitons) can be generated on demand in a conductor by applying voltage pulses to a contact. Partitioning the excitations with an electronic beam splitter generates a current noise that we use to measure their number. Minimal-excitation states are observed for Lorentzian pulses, whereas for other pulse shapes there are significant contributions from holes. Further identification of levitons is provided in the energy domain with shot-noise spectroscopy, and in the time domain with electronic Hong-Ou-Mandel noise correlations. The latter, obtained by colliding synchronized levitons on a beam splitter, exemplifies the potential use of levitons for quantum information: using linear electron quantum optics in ballistic conductors, it is possible to imagine flying-qubit operation in which the Fermi statistics are exploited to entangle synchronized electrons emitted by distinct sources. Compared with electron sources based on quantum dots, the generation of levitons does not require delicate nanolithography, considerably simplifying the circuitry for scalability. Levitons are not limited to carrying a single charge, and so in a broader context n-particle levitons could find application in the study of full electron counting statistics. But they can also carry a fraction of charge if they are implemented in Luttinger liquids or in fractional quantum Hall edge channels; this allows the study of Abelian and non-Abelian quasiparticles in the

  3. Vibrational kinetics of electronically excited states in H2 discharges

    Science.gov (United States)

    Colonna, Gianpiero; Pietanza, Lucia D.; D'Ammando, Giuliano; Celiberto, Roberto; Capitelli, Mario; Laricchiuta, Annarita

    2017-11-01

    The evolution of atmospheric pressure hydrogen plasma under the action of repetitively ns electrical pulse has been investigated using a 0D state-to-state kinetic model that self-consistently couples the master equation of heavy particles and the Boltzmann equation for free electrons. The kinetic model includes, together with atomic hydrogen states and the vibrational kinetics of H2 ground state, vibrational levels of singlet states, accounting for the collisional quenching, having a relevant role because of the high pressure. The mechanisms of excitations, radiative decay and collisional quenching involving the excited H2 states and the corresponding cross sections, integrated over the non-equilibrium electron energy distribution function (EEDF) to obtain kinetic rates, are discussed in the light of the kinetic simulation results, i.e. the time evolution during the pulse of the plasma composition, of the EEDF and of the vibrational distributions of ground and singlet excited states.

  4. Low energy electron impact vibrational excitation of acetylene

    Science.gov (United States)

    Patra, Sigma; Hargreaves, Leigh; Khakoo, Murtadha

    2016-05-01

    Experimental differential cross sections for the vibration excitation of the four fundamental modes of acetylene at low incident electron energies from 1 eV to 20 eV and scattering angles of 10o to 130o will be presented. The results will be compared to results available in the literature. Funded by NSF-AMOP-RUI Grant.

  5. Atomic excitation and molecular dissociation by low energy electron collisions

    Energy Technology Data Exchange (ETDEWEB)

    Weyland, Marvin

    2016-11-16

    In this work, momentum imaging experiments have been conducted for the electron impact excitation of metastable states in noble gases and for dissociative electron attachment (DEA) in polyatomic molecules. For the electron impact excitation study a new experimental technique has been developed which is able to measure the scattering angle distribution of the electrons by detection of the momentum transfer to the atoms. Momentum transfer images have been recorded for helium and neon at fixed electron impact energy close to the excitation threshold and good agreement with current R-matrix theory calculations was found. A new momentum imaging apparatus for negative ions has been built for the purpose of studying DEA in biologically relevant molecules. During this work, DEA was investigated in the molecules ammonia, water, formic acid, furan, pyridine and in two chlorofluorocarbons. Furthermore, the change of DEA resonance energies when molecules form clusters compared to monomers was investigated in ammonia and formic acid. The experimental results of most studied molecules could be compared to recent theoretical calculations and they support further development in the theoretical description of DEA. The new apparatus built in this work also delivered a superior momentum resolution compared to existing setups. This allows the momentum imaging of heavier fragments and fragments with lower kinetic energy.

  6. Chemical modulation of electronic structure at the excited state

    Science.gov (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.

    2017-12-01

    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  7. Dynamics of two-electron excitations in helium

    Energy Technology Data Exchange (ETDEWEB)

    Caldwell, C.D.; Menzel, A.; Frigo, S.P. [Univ. of Central Florida, Orlando, FL (United States)] [and others

    1997-04-01

    Excitation of both electrons in helium offers a unique window for studying electron correlation at the most basic level in an atom in which these two electrons and the nucleus form a three-body system. The authors utilized the first light available at the U-8 undulator-SGM monochromator beamline to investigate the dynamic parameters, partial cross sections, differential cross sections, and photoelectron angular distribution parameters ({beta}), with a high resolving power for the photon beam and at the highly differential level afforded by the use of their electron spectrometer. In parallel, they carried out detailed calculations of the relevant properties by a theoretical approach that is based on the hyperspherical close-coupling method. Partial photoionization cross sections {sigma}{sub n}, and photoelectron angular distributions {beta}{sub n} were measured for all possible final ionic states He{sup +}(n) in the region of the double excitations N(K,T){sup A} up to the N=5 threshold. At a photon energy bandpass of 12 meV below the thresholds N=3, 4, and 5, this level of differentiation offers the most critical assessment of the dynamics of the two-electron excitations to date. The experimental data were seen to be very well described by the most advanced theoretical calculations.

  8. Polarized Fluorescence from Nitrogen Molecules Excited by Polarized Electron Impact

    Science.gov (United States)

    Maseberg, J. W.; Furst, J. E.; Gay, T. J.

    2005-05-01

    We have measured the optical excitation function and relative Stokes parameters for 388±5 nm fluorescence from spin-polarized electron impact excitation of molecular N2. Specifically, the circular polarization fraction normalized to the incident electron spin, P3/Pe, was found to be +1(5)% at an electron energy of 30eV. This result, even though it contains contributions from 6 different triplet spectral lines, is consistent with the data of the Münster group [1] who measured the N2 337 nm C3πu - B3πg (ν'=0, ν=0) transition and found P3 Mette et al., Verhandl. DPG (VI) 29, 462 (1994). [2] A.S. Green et al., Phys. Rev. Lett. 92, 093201 (2004).

  9. Cherenkov wakefield excitation by relativistic electron beams in plasma channels

    Science.gov (United States)

    Wang, Tianhong; Khudik, Vladimir; Shvets, Gennday

    2017-10-01

    We report on our theoretical investigations of Cherenkov radiation excited by relativistic electron bunches propagating in plasma channels and in polaritonic channels. Two surface plasmons (SPs) modes of the radiation are analyzed: the longitudinal (accelerating) and the transverse (deflecting) ones. Both form Cherenkov cones that are different in the magnitude of the cone angle and the central frequency. We show that the Cherenkov field profile change dramatically depending on the driver velocity and the channel size, and the longitudinal mode forms a reversed Cherenkov radiation cone due to the negative group velocity for sufficiently small air gaps. In addition, we find that when the channel surface is corrugated, a strong deflecting wake is excited by a relativistic electron bunch. A trailing electron bunch experiencing this wake is forced to undergo betatron oscillations and thus to emit radiation. Numerical simulation showed that intense x-ray radiation can be generated.

  10. Spodumene and garnet luminescence excited by subnanosecond electron beams

    Science.gov (United States)

    Baksht, E. Kh.; Burachenko, A. G.; Solomonov, V. I.; Tarasenko, V. F.

    2011-11-01

    Pulsed cathodoluminescence of spodumene and yttrium-aluminum garnet crystals activated by Mn2+ and Nd3+ ions, respectively, is investigated. The luminescence was excited upon crystal irradiation by electron beams with current densities of 35 and 100 A/cm2 and average electron energy of ˜ 50 keV for 0.1, 0.25, and 0.65 ns. It is demonstrated that the electron beam duration decreased to several tenth of a nanosecond does not lead to essential changes of the mechanisms of pulsed cathodoluminescence excitation and character of its spectrum, but in this case, the intensity of luminescence of the hole centers increases compared with the intracenter luminescence.

  11. Electron collisions and internal excitation in stored molecular ion beams

    Energy Technology Data Exchange (ETDEWEB)

    Buhr, H.

    2006-07-26

    In storage ring experiments the role, which the initial internal excitation of a molecular ion can play in electron collisions, and the effect of these collisions on the internal excitation are investigated. Dissociative recombination (DR) and inelastic and super-elastic collisions are studied in the system of He{sup +}{sub 2}. The DR rate coefficient at low energies depends strongly on the initial vibrational excitation in this system. Therefore changes in the DR rate coefficient are a very sensitive probe for changes in the vibrational excitation in He{sup +}{sub 2}, which is used to investigate the effects of collisions with electrons and residual gas species. The low-energy DR of HD{sup +} is rich with resonances from the indirect DR process, when certain initial rotational levels in the molecular ion are coupled to levels in neutral Rydberg states lying below the ion state. Using new procedures for high-resolution electron-ion collision spectroscopy developed here, these resonances in the DR cross section can be measured with high energy sensitivity. This allows a detailed comparison with results of a MQDT calculation in an effort to assign some or all of the resonances to certain intermediate Rydberg levels. (orig.)

  12. Electron scattering by laser-excited barium atoms

    Science.gov (United States)

    Register, D. F.; Trajmar, S.; Jensen, S. W.; Poe, R. T.

    1978-01-01

    Inelastic and superelastic scattering of 30- and 100-eV electrons by laser-excited 6s 6p 1P and subsequent cascade-populated 6s 6p 3P, 6s 5d 1D, and 6s 5d 3D Ba atoms have been observed. Absolute differential cross sections for the singlet and relative scattering intensities for the triplet species have been determined in the 5 to 20 deg angular region. Under the present conditions excitations dominate over deexcitations.

  13. Electron impact excitation of highly charged sodium-like ions

    Science.gov (United States)

    Blaha, M.; Davis, J.

    1978-01-01

    Optical transition probabilities and electron collision strengths for Ca X, Fe XVI, Zn XX, Kr XXVI and Mo XXXII are calculated for transitions between n equal to 3 and n equal to 4 levels. The calculations neglect relativistic effects on the radial functions. A semi-empirical approach provides wave functions of the excited states; a distorted wave function without exchange is employed to obtain the excitation cross sections. The density dependence of the relative intensities of certain emission lines in the sodium isoelectronic sequence is also discussed.

  14. Probing excited electronic states and ionisation mechanisms of fullerenes.

    Science.gov (United States)

    Johansson, J Olof; Campbell, Eleanor E B

    2013-07-07

    Fullerenes are interesting model systems for probing the complex, fundamental electron dynamics and ionisation mechanisms of large molecules and nanoparticles. In this Tutorial Review we explain how recent experimental and theoretical advances are providing insight into the interesting phenomenon of thermal electron emission from molecular systems and the properties of hydrogenic, diffuse, excited electronic states, known as superatom molecular orbitals, which are responsible for relatively simple, well-resolved structure in fs laser photoelectron spectra of fullerenes. We focus on the application of velocity map imaging combined with fs laser photoionisation to study angular-resolved photoelectron emission.

  15. Calculations on the electronic excited states of ureas and oligoureas.

    Science.gov (United States)

    Oakley, Mark T; Guichard, Gilles; Hirst, Jonathan D

    2007-03-29

    We report CASPT2 calculations on the electronic excited states of several ureas. For monoureas, we find an electric dipole forbidden n --> pi* transition between 180 and 210 nm, dependent on the geometry and substituents of the urea. We find two intense pinb --> pi* transitions between 150 and 210 nm, which account for the absorptions seen in the experimental spectra. The n' --> pi* and pib --> pi* transitions are at wavelengths below 125 nm, which is below the lower limit of the experimental spectra. Parameter sets modeling the charge densities of the electronic transitions have been derived and permit calculations on larger oligoureas, using the exciton matrix method. For glycouril, a urea dimer, both the CASPT2 method and the matrix method yield similar results. Calculations of the electronic circular dichroism spectrum of an oligourea containing eight urea groups indicate that the experimental spectrum cannot be reproduced without the inclusion of electronic excitations involving the side chains. These calculations are one of the first attempts to understand the relationship between the structure and excited states of this class of macromolecule.

  16. Theoretical studies on the reaction pathways of electronically excited DAAF

    Energy Technology Data Exchange (ETDEWEB)

    Quenneville, Jason M [Los Alamos National Laboratory; Moore, David S [Los Alamos National Laboratory

    2009-01-01

    The use of temporally and spectrally shaped ultrafast laser pulses to initiate, as well as detect, high explosives is being explored at Los Alamos. High level ab initio calculations, presented here, are employed to help guide and interpret the experiments. The ground and first excited electronic states of 3,3{prime}-diamino-4,4{prime}-azoxyfurazan (DAAF) are investigated using complete active space self-consistent field (CASSCF) and time-dependent density functional theory (TD-DFT). The geometrical and energetic character of the excited state minima, conical intersections and reaction pathways of DAAF are described. Two radiative and two non-radiative excited state population quenching mechanisms are outlined, and possible pathways for photochemical and spectroscopic control are discussed. The use of laser light to control chemical reactions has many applications. The initiation and the detection of explosives are two such applications currently under development at Los Alamos. Though inherently experimental, the project can be aided by theory through both prediction and interpretation. When the laser light is in the UV/visible region of the electromagnetic spectrum, the absorbing molecule is excited electronically and excitation decay may occur either radiatively (fluorescence or phosphorescence) or non-radiatively (through internal conversion). In many cases decay of the excitation occurs through a mixture of processes, and maximizing the desired result requires sophisticated laser pulses whose amplitude has been optimally modulated in time and/or frequency space. Control of cis-stilbene photochemistry was recently demonstrated in our group, and we aim to extend this work to high explosive compounds. Maximizing radiative decay leads to increased fluorescence quantum yields and enhances the possibility of spectral detection of the absorbing molecule. Maximizing non-radiative decay can lead to chemistry, heating of the sample and possibly detonation initiation in

  17. Hydrogen and surface excitation in electron spectra of polyethylene

    Science.gov (United States)

    Orosz, G. T.; Gergely, G.; Menyhard, M.; Tóth, J.; Varga, D.; Lesiak, B.; Jablonski, A.

    2004-09-01

    The inelastic mean free path (IMFP) of electrons of polyethylene was determined by elastic peak electron spectroscopy (EPES). Hydrogen cannot be detected directly by conventional electron spectroscopies, such as Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), reflection electron energy loss spectroscopy (REELS) and EPES. The evaluation of electron spectra on polyethylene (PE) and other polymers needs corrections for hydrogen and surface excitation. Electron elastic backscattering on H atoms appears in the splitting of the elastic peak, shifting and Doppler broadening of the H peak produced by recoil effect. This shift is 0.34-3.8 eV for E=0.2-2.0 keV. Experiments resulted in separating the very low H elastic signal from the background. Surface excitation is characterised by the parameter Pse( E) which was described by formulae of Tanuma, Werner and Chen, using different definitions. The Pse( E) of PE was determined by our new procedure. Si and Ag were used as reference samples for its determination by EPES experiments. Experiments were made with a HSA spectrometer of high energy resolution. Their Monte Carlo evaluation was based on the NIST 64 database and IMFP of Tanuma et al., Gries and Cumpson. Pse( E) of PE was determined by best fit of experimental parameters, comparing the different IMFPs and surface excitation correction factors of Chen and Werner et al. The criteria of best fit are the RMS deviations from the different corrections. The total backscattering spectra (elastic and inelastic) of PE, C and Cu resulted in indirect observation of H.

  18. Femtosecond photoelectron imaging of transient electronic states and Rydberg atom emission from electronically excited he droplets.

    Science.gov (United States)

    Kornilov, Oleg; Bünermann, Oliver; Haxton, Daniel J; Leone, Stephen R; Neumark, Daniel M; Gessner, Oliver

    2011-07-14

    Ultrafast relaxation of electronically excited pure He droplets is investigated by femtosecond time-resolved photoelectron imaging. Droplets are excited by extreme ultraviolet (EUV) pulses with photon energies below 24 eV. Excited states and relaxation products are probed by ionization with an infrared (IR) pulse with 1.6 eV photon energy. An initially excited droplet state decays on a time scale of 220 fs, leading predominantly to the emission of unaligned 1s3d Rydberg atoms. In a second relaxation channel, electronically aligned 1s4p Rydberg atoms are emitted from the droplet within less than 120 fs. The experimental results are described within a model that approximates electronically excited droplet states by localized, atomic Rydberg states perturbed by the local droplet environment in which the atom is embedded. The model suggests that, below 24 eV, EUV excitation preferentially leads to states that are localized in the surface region of the droplet. Electronically aligned 1s4p Rydberg atoms are expected to originate from excitations in the outermost surface regions, while nonaligned 1s3d Rydberg atoms emerge from a deeper surface region with higher local densities. The model is used to simulate the He droplet EUV absorption spectrum in good agreement with previously reported fluorescence excitation measurements.

  19. First Principles Calculations of Electronic Excitations in 2D Materials

    DEFF Research Database (Denmark)

    Rasmussen, Filip Anselm

    -thin electronics and high efficiency solar cells. Contrary to many other nano-materials, methods for large scale fabrication and patterning have already been demonstrated and the first real technological applications have already be showcased. Still the technology is very young and the number of well-studied 2D...... mechanics methods. One of these methods, Density Functional Theory (DFT), has been very successful at determining structural properties of 2D materials. It is however well-known that it less accurate when it comes to predicting the energy levels of excited states that are important in order to determine...... electronic transport, optical and chemical properties. On the other hand it has shown to be a great starting point for a systematic pertubation theory approach to obtain the so-called quasiparticle spectrum. In the GW approximation one considers the considers the potential from a charged excitation...

  20. Electronic excited states at ultrathin dielectric-metal interfaces

    Science.gov (United States)

    Sementa, L.; Marini, A.; Barcaro, G.; Negreiros, F. R.; Fortunelli, A.

    2013-09-01

    Electronic excited states at a bcc(110) lithium surface, both bare and covered by ionic ultrathin (1-2 monolayers) LiF epitaxial films, are investigated via many-body perturbation theory calculations achieving an atomistic level of detail. The full self-consistent solution of the GW equations is used to account for correlation effects and to properly describe the screened potential in the vacuum. In addition to the correct prediction of image-potential states, we find that the mixing between resonances and image states and the charge compression due to the dielectric ultrathin overlayer give rise to excitations with a hybrid localized but low-lying character whose accurate description cannot intrinsically be achieved via simple models or low-level calculations, but which are expected to play a crucial role in determining the electronic response and transport properties of these systems.

  1. Theory of nuclear excitation by electron capture for heavy ions

    Energy Technology Data Exchange (ETDEWEB)

    Gagyi-Palffy, A.

    2006-07-01

    The resonant process of nuclear excitation by electron capture (NEEC) in collisions involving highly-charged ions has been investigated theoretically. NEEC is a rare recombination process in which a free electron is captured into a bound shell of an ion with the simultaneous excitation of the nucleus. Total cross sections for NEEC followed by the radiative decay of the excited nucleus are presented for various collision systems. The possibility to observe the NEEC in scattering experiments with trapped or stored ions was discussed focusing on the cases with the largest calculated resonance strength. As the photons emitted in different channels of the electron recombination process are indistinguishable in the total cross section, the interference between NEEC followed by the radiative decay of the nucleus and radiative recombination was investigated. The angular distribution of the emitted photons in the recombination process provides means to discern the two processes. Angular differential cross sections for the emitted photons in the case of E2 nuclear transitions were presented for several heavy elements. (orig.)

  2. Nuclear Excitation by Electronic Transition of U-235

    Science.gov (United States)

    Chodash, Perry

    2017-01-01

    Nuclear excitation by electronic transition (NEET) is a rare nuclear excitation that is theorized to exist in numerous isotopes. NEET is the inverse of bound internal conversion and occurs when an electronic transition couples to a nuclear transition causing the nucleus to enter an excited state. This process can only occur for isotopes with low-lying nuclear levels due to the requirement that the electronic and nuclear transitions have similar energies. One of the candidate isotopes for NEET, 235U, has been studied several times over the past 40 years and NEET of 235U has never been conclusively observed. These past experiments generated conflicting results with some experiments claiming to observe NEET of 235U and others setting limits for the NEET rate. If NEET of 235U were to occur, the uranium would be excited to its first excited nuclear state. The first excited nuclear state in 235U is only 76 eV, the second lowest known nuclear state. Additionally, the 76 eV state is a nuclear isomer that decays by internal conversion with a half-life of 26 minutes. In order to measure whether NEET occurs in 235U and at what rate, a uranium plasma was required. The plasma was generated using a Q-switched Nd:YAG laser outputting 789 mJ pulses of 1064 nm light. The laser light was focused onto uranium targets generating an intensity on target of order 1012 W/cm2. The resulting plasma was captured on a catcher plate and electrons emitted from the catcher plate were accelerated and focused onto a microchannel plate detector. Measurements performed using a variety of uranium targets spanning depleted uranium up to 99.4% enriched uranium did not observe a 26 minute decay. An upper limit for the NEET rate of 235U was determined. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The U.S. DHS, UC Berkeley, the NNIS fellowship and the NSSC further supported this work.

  3. Many-body approach to electronic excitations concepts and applications

    CERN Document Server

    Bechstedt, Friedhelm

    2015-01-01

    The many-body-theoretical basis and applications of theoretical spectroscopy of condensed matter, e.g. crystals, nanosystems, and molecules are unified in one advanced text for readers from graduate students to active researchers in the field. The theory is developed from first principles including fully the electron-electron interaction and spin interactions. It is based on the many-body perturbation theory, a quantum-field-theoretical description, and Green's functions. The important expressions for ground states as well as electronic single-particle and pair excitations are explained. Based on single-particle and two-particle Green's functions, the Dyson and Bethe-Salpeter equations are derived. They are applied to calculate spectral and response functions. Important spectra are those which can be measured using photoemission/inverse photoemission, optical spectroscopy, and electron energy loss/inelastic X-ray spectroscopy. Important approximations are derived and discussed in the light of selected computa...

  4. Research Investigation Directed Toward Extending the Useful Range of the Electromagnetic Spectrum. [atomic spectra and electronic structure of alkali metals

    Science.gov (United States)

    Hartmann, S. R.; Happer, W.

    1974-01-01

    The report discusses completed and proposed research in atomic and molecular physics conducted at the Columbia Radiation Laboratory from July 1972 to June 1973. Central topics described include the atomic spectra and electronic structure of alkali metals and helium, molecular microwave spectroscopy, the resonance physics of photon echoes in some solid state systems (including Raman echoes, superradiance, and two photon absorption), and liquid helium superfluidity.

  5. Electronically Excited C2 from Laser Photodissociated C60

    Science.gov (United States)

    Arepalli, Sivaram; Scott, Carl D.; Nikolaev, Pavel; Smalley, Richard E.

    1999-01-01

    Spectral and transient emission measurements are made of radiation from products of laser excitation of buckminsterfullerene (C60) vapor diluted in argon at 973 K. The principal radiation is from the Swan band system of C2 and, at early times, also from a black body continuum. The C2 radiation is observed only when C60 is excited by green (532 nm) and not with IR (1064 nm) laser radiation at energy densities of about 1.5 J/square cm. Transient measurements indicate that there are two characteristic periods of decay of radiation. The first period, lasting about 2 micro seconds, has a characteristic decay time of about 0.3 micro seconds. The second period, lasting at least 50 micro seconds, has a characteristic decay time of about 5 micro seconds. These characteristic times are thought to be associated with cooling of C60 molecules or nanosized carbon particles during the early period; and with electronically excited C2 that is a decomposition product of laser excited C60, C58, ... molecules during the later period.

  6. Absolute cross sections for electronic excitation of pyrimidine by electron impact

    Energy Technology Data Exchange (ETDEWEB)

    Regeta, Khrystyna; Allan, Michael [Department of Chemistry, University of Fribourg, Chemin du Musée 9, CH-1700 Fribourg (Switzerland); Mašín, Zdeněk [Max-Born Institute for Nonlinear Optics and Short Pulse Spectroscopy, Max-Born-Straße 2A, 12489 Berlin (Germany); Gorfinkiel, Jimena D. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

    2016-01-14

    We measured differential cross sections for electron-impact electronic excitation of pyrimidine, both as a function of electron energy up to 18 eV, and of scattering angle up to 180°. The emphasis of the present work is on recording detailed excitation functions revealing resonances in the excitation process. The differential cross sections were summed to obtain integral cross sections. These are compared to results of R-matrix calculations, which successfully reproduce both the magnitude of the cross section and the major resonant features. Comparison of the experiment to the calculated contributions of different symmetries to the integral cross section permitted assignment of several features to specific core-excited resonances. Comparison of the resonant structure of pyrimidine with that of benzene revealed pronounced similarities and thus a dominant role of π–π{sup ∗} excited states and resonances. Electron energy loss spectra were measured as a preparation for the cross section measurements and vibrational structure was observed for some of the triplet states. A detailed analysis of the electronic excited states of pyrimidine is also presented.

  7. Trapped electronic states in YAG crystal excited by femtosecond radiation

    Energy Technology Data Exchange (ETDEWEB)

    Zavedeev, E.V.; Kononenko, V.V.; Konov, V.I. [General Physics Institute of RAS, Moscow (Russian Federation); National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow (Russian Federation)

    2017-07-15

    The excitation of an electronic subsystem of an yttrium aluminum garnet by 800 nm femtosecond radiation was studied theoretically and experimentally. The spatio-temporal dynamics of the refractive index (n) inside the beam waist was explored by means of the pump-probe interferometric technique with a submicron resolution. The observed increase in n indicated the formation of bound electronic states relaxed for ∝ 150 ps. We showed that the experimental data agreed with the computational simulation based on the numerical solution of the nonlinear Schroedinger equation only if these transient states were considered to arise from a direct light-induced process but not from the decay of radiatively generated free-electron-hole pairs. (orig.)

  8. Computer simulation of electronic excitation in atomic collision cascades

    Energy Technology Data Exchange (ETDEWEB)

    Duvenbeck, A.

    2007-04-05

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  9. Excimer Emission using 20keV Electron Beam Excitation

    Science.gov (United States)

    Wieser, J.; Ulrich, A.; Murnick, D. E.

    1996-10-01

    A small, continuously emitting rare gas excimer light source has been developed. The gas is excited by a 20keV dc-electron beam. A 300nm thick, 1×1mm^2 SiNx foil sustaining a pressure difference up to 2bar, separates the target volume from the high vacuum part of the electron gun. Spectra of the rare gases Ar, Kr, and Xe have been studied. The monochromator detector system was intensity calibrated in the wavelength range from 115nm to 320nm. Electron beam currents of typically 1μA were used for excitation. When used as a VUV lamp on the second excimer continua, energy conversion efficiencies of 30% were obtained. Emissions originating from the so called left turning points have been clearly observed at 155, 173, and 222nm in Ar_2^*, Kr_2^*, and Xe_2^*, respectively. The so called third continua between 185nm and 240nm (Ar), 220nm and 250nm (Kr), and at 270nm (Xe) have been studied. A new continuum in Xe at 280nm was found. (Funded by the A.v.Humboldt Foundation and NSF (CTS 94-19440). The authors acknowledge support by H. Huggins, A. Liddle and W.L. Brown (Bell Laboratories, Lucent Technologies))

  10. Effect of Alkali-Acid-Heat Chemical Surface Treatment on Electron Beam Melted Porous Titanium and Its Apatite Forming Ability

    Directory of Open Access Journals (Sweden)

    Suzan Bsat

    2015-04-01

    Full Text Available Advanced additive manufacturing techniques such as electron beam melting (EBM, can produce highly porous structures that resemble the mechanical properties and structure of native bone. However, for orthopaedic applications, such as joint prostheses or bone substitution, the surface must also be bio-functionalized to promote bone growth. In the current work, EBM porous Ti6Al4V alloy was exposed to an alkali acid heat (AlAcH treatment to bio-functionalize the surface of the porous structure. Various molar concentrations (3, 5, 10M and immersion times (6, 24 h of the alkali treatment were used to determine optimal parameters. The apatite forming ability of the samples was evaluated using simulated body fluid (SBF immersion testing. The micro-topography and surface chemistry of AlAcH treated samples were evaluated before and after SBF testing using scanning electron microscopy and energy dispersive X-ray spectroscopy. The AlAcH treatment successfully modified the topographical and chemical characteristics of EBM porous titanium surface creating nano-topographical features ranging from 200–300 nm in size with a titania layer ideal for apatite formation. After 1 and 3 week immersion in SBF, there was no Ca or P present on the surface of as manufactured porous titanium while both elements were present on all AlAcH treated samples except those exposed to 3M, 6 h alkali treatment. An increase in molar concentration and/or immersion time of alkali treatment resulted in an increase in the number of nano-topographical features per unit area as well as the amount of titania on the surface.

  11. Stability of sulfate complexes of electronically excited uranyl

    Energy Technology Data Exchange (ETDEWEB)

    Ostakhov, S.S.; Kazakov, V.P.; Afonichev, D.D. [Inst. of Organic Chemistry, Ufa (Russian Federation)

    1995-11-01

    The complex formation of electronically excited uranyl ions with SO{sub 4}{sup 2-}anions in 0.1 M aqueous HClO{sub 4} has been studied by time-resolved luminescence spectroscopy. The stability constants of uranyl sulfate complexes (UO{sub 2}SO{sub 4}) (K=870 1 mol{sup -1}) and [UO{sub 2}(SO{sub 4}){sub 2}{sup 2-}](K=47000 1 mol{sup -1}) in excited state have been determined; they are more than an order of magnitude greater than those reported for complex formation of uranyl ions in the ground state. The complex formation of uranyl with sulfate ions is accompanied by the increase of the quantum yield of the uranyl lumenescence. The maxima of luminescence and absorption bands of uranyl ions are shifted with increasing the total concentration of SO{sub 4}{sup 2-} in solution, which supports the data obtained. The shift of the maxima of luminescence bands is observed at a sulfate concentration that is considerably lower than that causing the same shift of the maxima of the absorption bands. Such effect is consistent with the calculated stability constants of sulfate complexes of excited uranyl ions.

  12. Electron momentum density and the momentum density of positron annihilation pairs in alkali metals: high-momentum components

    Energy Technology Data Exchange (ETDEWEB)

    Sob, M.

    1985-08-01

    The valence electron momentum density (EMD) and the momentum density of positron annihilation pairs (MDAP) are calculated ab initio for alkali metals from Li to Cs. It is shown that the proportion of valence electrons having their momenta within the central Fermi surface ranges from 75% (Cs) to 93% (Na); the momenta of the remaining valence electrons lie in the Umklapp Fermi surfaces centred at the surrounding reciprocal lattice points. In the calculation of the MDAP, various enhancement factors describing the effect of the many-body electron-positron interaction are examined; it seems that the recent model of enhancement of Umklapp terms presented by Sormann et al is not fully adequate. A relation between the EMD and MDAP is briefly discussed and the connection between the occupation of the central Fermi surface and other parameters of the electronic structure is pointed out.

  13. Electronic excitation effects in ion-irradiated high- Tc superconductors

    Science.gov (United States)

    Ishikawa, N.; Chimi, Y.; Iwase, A.; Maeta, H.; Tsuru, K.; Michikami, O.; Kambara, T.; Mitamura, T.; Awaya, Y.; Terasawa, M.

    1998-02-01

    We have measured the fluence dependence of the c-axis lattice parameter in EuBa 2Cu 3O y (EBCO) irradiated with various ions from He to Au over the wide energy range from 0.85 MeV to 3.80 GeV. We have observed a linear increase of the c-axis lattice parameter with increasing fluence for all irradiations. The slope of c-axis lattice parameter against fluence, which corresponds to the defect production rate, is separated into two contributions; the effect via elastic displacement and the effect via electronic excitation. The former contribution exhibits a linear increase against the nuclear stopping power, Sn. The latter contribution is scaled by the primary ionization rate, d J/d x, rather than by the electronic stopping power, Se, and is nearly proportional to (d J/d x) 4.

  14. Electron emission yield and charging process of alkali-silicate glass submitted to an electron beam under the varying temperature condition

    Energy Technology Data Exchange (ETDEWEB)

    Belhaj, M., E-mail: Mohamed.Belhaj@onera.fr [ONERA - French Aerospace Lab, F-31055 Toulouse (France); Tondu, T.; Inguimbert, V. [ONERA - French Aerospace Lab, F-31055 Toulouse (France); Elsafi, B.; Fakhfakh, S. [LaMaCop, Faculte des Sciences de SFAX, Route Soukra Km 3, BP 1171, C.P 3000 Sfax (Tunisia); Jbara, O., E-mail: omar.jbara@univ-reims.fr [GRESPI/Materiaux Fonctionnels, UFR Sciences, BP 1039, 51687 Reims Cedex 2 (France)

    2012-01-01

    The electron emission due to electron impact of alkali-silicate glasses is measured with a technique based on the use of a Kelvin probe (KP method) and a pulsed electron beam. The KP method, allows a clear discrimination between the external and internal effects of charging process. The effect of the incident charge fluence, incident charge fluency and the temperature on the yield curve is investigated. It was found that, at room temperature as well as at 80 Degree-Sign C, electron emission varies with charge fluence. The effects of the temperature on charging mechanisms and charge transport characteristics of alkali-silicate glasses where also studied using the measurement of displacement and leakage currents under continuous electron irradiation in scanning electron microscope (SEM). The results clearly establish a correlation between charge carriers mobility and secondary electron emission yield. The enhancement of charge carrier mobility with increasing the temperature prevents the formation of a positive space charge (i.e. creation of positive ions and/or holes) that internally reduces the secondary electron (SE) emission. The higher is the temperature and the higher is the electron emission yield (EEY).

  15. Rotationally inelastic collisions of excited NaK and NaCs molecules with noble gas and alkali atom perturbers

    Science.gov (United States)

    Jones, J.; Richter, K.; Price, T. J.; Ross, A. J.; Crozet, P.; Faust, C.; Malenda, R. F.; Carlus, S.; Hickman, A. P.; Huennekens, J.

    2017-10-01

    We report measurements of rate coefficients at T ≈ 600 K for rotationally inelastic collisions of NaK molecules in the 2(A)1Σ+ electronic state with helium, argon, and potassium atom perturbers. Several initial rotational levels J between 14 and 44 were investigated. Collisions involving molecules in low-lying vibrational levels (v = 0, 1, and 2) of the 2(A)1Σ+ state were studied using Fourier-transform spectroscopy. Collisions involving molecules in a higher vibrational level, v = 16, were studied using pump/probe, optical-optical double resonance spectroscopy. In addition, polarization spectroscopy measurements were carried out to study the transfer of orientation in these collisions. Many, but not all, of the measurements were carried out in the "single-collision regime" where more than one collision is unlikely to occur within the lifetime of the excited molecule. The analysis of the experimental data, which is described in detail, includes an estimate of effects of multiple collisions on the reported rate coefficients. The most significant result of these experiments is the observation of a strong propensity for ΔJ = even transitions in collisions involving either helium or argon atoms; the propensity is much stronger for helium than for argon. For the initial rotational levels studied experimentally, almost all initial orientation is preserved in collisions of NaK 2(A)1Σ+ molecules with helium. Roughly between 1/3 and 2/3 of the orientation is preserved in collisions with argon, and almost all orientation is destroyed in collisions with potassium atoms. Complementary measurements on rotationally inelastic collisions of NaCs 2(A)1Σ+ with argon do not show a ΔJ = even propensity. The experimental results are compared with new theoretical calculations of collisions of NaK 2(A)1Σ+ with helium and argon. The calculations are in good agreement with the absolute magnitudes of the experimentally determined rate coefficients and accurately reproduce the very

  16. Coherence, energy and charge transfers in de-excitation pathways of electronic excited state of biomolecules in photosynthesis

    DEFF Research Database (Denmark)

    Bohr, Henrik; Malik, F. Bary

    2013-01-01

    The observed multiple de-excitation pathways of photo-absorbed electronic excited state in the peridinin–chlorophyll complex, involving both energy and charge transfers among its constituents, are analyzed using the bio-Auger (B-A) theory. It is also shown that the usually used F¨orster–Dexter th...

  17. Subsurface excitations in a metal

    DEFF Research Database (Denmark)

    Ray, M. P.; Lake, R. E.; Sosolik, C. E.

    2009-01-01

    We investigate internal hot carrier excitations in a Au thin film bombarded by hyperthermal and low energy alkali and noble gas ions. Excitations within the thin film of a metal-oxide-semiconductor device are measured revealing that ions whose velocities fall below the classical threshold given...... by the free-electron model of a metal still excite hot carriers. Excellent agreement between these results and a nonadiabatic model that accounts for the time-varying ion-surface interaction indicates that the measured excitations are due to semilocalized electrons near the metal surface....

  18. Excitation of Plasma Waves in Aurora by Electron Beams

    Science.gov (United States)

    daSilva, C. E.; Vinas, A. F.; deAssis, A. S.; deAzevedo, C. A.

    1996-01-01

    In this paper, we study numerically the excitation of plasma waves by electron beams, in the auroral region above 2000 km of altitude. We have solved the fully kinetic dispersion relation, using numerical method and found the real frequency and the growth rate of the plasma wave modes. We have examined the instability properties of low-frequency waves such as the Electromagnetic Ion Cyclotron (EMIC) wave as well as Lower-Hybrid (LH) wave in the range of high-frequency. In all cases, the source of free energy are electron beams propagating parallel to the geomagnetic field. We present some features of the growth rate modes, when the cold plasma parameters are changed, such as background electrons and ions species (H(+) and O(+)) temperature, density or the electron beam density and/or drift velocity. These results can be used in a test-particle simulation code, to investigate the ion acceleration and their implication in the auroral acceleration processes, by wave-particle interaction.

  19. Electronic Properties of Alkali Metals Loaded into Channel-Type Zeolite L

    Science.gov (United States)

    Thi, P. T.; Nakano, T.; Sakamoto, Y.; Nozue, Y.

    2017-05-01

    Rb metal was loaded into dehydrated Rb-form zeolite L. The loading density of Rb atoms per unit cell, n, was changed up to 7.1. A resonant optical absorption-reflection band is observed at ≈1.0 eV in all samples. A new reflection band appears at ≈1.7 eV for n > 5. The 1.0 and 1.7 eV bands are assigned to the respective excitations from 1s to 1p and from 1p to 1d quantum states of s-electrons one-dimensionally confined in main-channels with an inside diameter of ≈1 nm. A temperature-dependent semiconducting resistivity is observed at n > 2, and is assigned to the inter-channel polaron hopping between metallic 1s and 1p states. Besides, a nearly metallic resistivity with the low thermal activation energy is observed at n > 5. The metallic conductivity is assigned to three-dimensional s-electrons in the 1d state. The metallic property in Rb-loaded zeolite L is more remarkable than those in K-loaded zeolite L. The difference is explained by the smaller ionization energy of Rb atom, which leads to a shallower one-dimensional confinement potential of main-channel and a smaller polaron effect.

  20. Electronic structure, lattice energies and Born exponents for alkali halides from first principles

    Directory of Open Access Journals (Sweden)

    C. R. Gopikrishnan

    2012-03-01

    Full Text Available First principles calculations based on DFT have been performed on crystals of halides (X = F, Cl, Br and I of alkali metals (M = Li, Na, K, Rb and Cs. The calculated lattice energies (U0 are in good agreement with the experimental lattice enthalpies. A new exact formalism is proposed to determine the Born exponent (n for ionic solids. The values of the Born exponent calculated through this ab-initio technique is in good agreement with previous empirically derived results. Band Structure calculations reveal that these compounds are wide-gap insulators that explains their optical transparency. Projected density of states (PDOS calculations reveal that alkali halides with small cations and large anions, have small band gaps due to charge transfer from X → M. This explains the onset of covalency in ionic solids, which is popularly known as the Fajans Rule.

  1. Surface electronic excitations and dynamic spectral properties of adsorbates

    Science.gov (United States)

    Gumhalter, B.

    Many-body aspects of screening and relaxation mechanisms encountered in spectroscopic studies of the electronic structure of adsorbates have recently attracted considerable attention from both experimental and theoretical physicists. Interest in these phenomena has also been augmented by the rapid improvement of experimental techniques which have enabled better resolution and analysis of various subtile components of the adsorbate spectra. Many of these spectral features have until recently been ascribed to purely chemical and initial state effects. One of the first major advances of the theoretical development in this field was to seek and attribute the origin of these structures to the many-body properties of adsorption systems and, secondly, to predict how the many-body effects would manifest themselves in surface spectroscopies. We start with a rather detailed description of the formalism of the surface electronic response and discuss the properties of the surface excitation spectrum of idealized and real metals. This formalism is then successively applied to set up a model of screening firstly in the nonbonding levels of mainly physisorbed adsorbates and later in the core and valence levels of chemisorbed species. Various modifications of the model enable a dynamic description of the final state relaxation and shake-up effects typical of spectroscopic measurements. To treat the particularly complicated problem of dynamic relaxation in the adsorbate valence levels a special perturbational approach based on Mayer's cluster expansion is developed in §5. The characteristics, and some limitations of this approach, which may also prove useful in other physical problems, are described in detail and discussed within the context of the interaction of localized adsorbate charge fluctuations with bosonic surface excitations. Experimental support for the presented theoretical framework and its applications has been very important. A qualitative comparison with the

  2. Electronic properties of C60 and alkali metal doped C60 thin films or single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Maruyama, Yusei; Inabe, Tamotsu; Ogata, Hironori; Hoshi, Hajime; Nakamura, Naoki; Mori, Yoshihisa (Inst. for Molecular Science, Okazaki (Japan)); Achiba, Yohji; Suzuki, Shinzo; Kikuchi, Koichi; Ikemoto, Isao (Dept. of Chemistry, Tokyo Metropolitan Univ. (Japan))

    1991-12-01

    Molecular beam epitaxy technique has been applied to prepare ultra-thin films of C{sub 60} (fullerite) and some optical properties, absorption spectra and nonlinear optical activities, have been studied. Morphological studies on the sub-mono-molecular layers have been carried out with TEM and STM technique. Electrical conductivities of alkali metal doped C{sub 60} (fulleride) have been measured for single crystals as well as thin films including the detection of their superconductivity. (orig.).

  3. Diffuse electron of alkali metals (Li, Na, K) or diffuse electron pair of alkaline earth metals (Be, Mg, Ca) which predict larger second hyperpolarizability? A comprehensive study of M⋯NH3 model compounds

    Science.gov (United States)

    Hatua, Kaushik; Mondal, Avijit; Banerjee, Paramita; Nandi, Prasanta K.

    2018-01-01

    In the present work, model M⋯NH3 complexes of alkali and alkaline earth metals are considered to calculate second hyperpolarizability using HF, MP2, CCSD and DFT methods. The diffuse electrons of alkali metals are more efficient than diffuse electron pair of alkaline earth metals in enhancing the magnitude of second hyperpolarizability. The radiation frequency has a dramatic effect on γav. Although MP2 γzzzz is overestimated by a smaller margin the corresponding γav fairly agrees with the CCSD result. The large second hyperpolarizability of alkali metal (versus alkaline earth metal) complexes arises from the lower energy intense transition.

  4. Electron Densities in the Upper Ionosphere of Mars from the Excitation of Local Electron Plasma Oscillations

    Science.gov (United States)

    Duru, F.; Gurnett, D. A.; Morgan, D. D.; Modolo, R.; Nagy, A. F.; Najib, D.; Plaut, J. J.; Picardi, G.

    2007-12-01

    In addition to the remote sounding of the ionosphere, the Mars Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS) instrument on the Mars Express spacecraft, also excites local electron plasma oscillations. This paper summarizes the investigation of the local electron density using measurements of the locally excited electron plasma oscillation frequency. One of the advantages of this method is that the electron densities can be measured at very high altitudes, where remote ionospheric echoes cannot be detected. Measurements from 503 orbits over the period from August 4, 2005 to July 31, 2007 show that the average electron densities at a given solar zenith angle (SZA) decrease exponentially with increasing altitude. There is considerable variability at a given altitude due to the fact that the data at a specific altitude are obtained from different orbits. On the dayside of Mars, this exponential behavior continues up to altitudes of around 750 km. The scale height, in this altitude region, ranges between 130 km and 190 km. The average electron density is almost constant throughout the dayside in a given altitude range, but decreases rapidly as the spacecraft goes into the nightside. Simulations performed using different methods, show that the nearly constant density at a given altitude is due to transport effects. Investigation of individual orbits shows that the electron density throughout a pass often has large fluctuations, sometimes as much as ne/ne ~ 50 %, on time scales as small as 8 s.

  5. Electronic Correlations, Jahn-Teller Distortions and Mott Transition to Superconductivity in Alkali-C60 Compounds

    Directory of Open Access Journals (Sweden)

    Alloul H.

    2012-03-01

    Full Text Available The discovery in 1991 of high temperature superconductivity (SC in A3C60 compounds, where A is an alkali ion, has been rapidly ascribed to a BCS mechanism, in which the pairing is mediated by on ball optical phonon modes. While this has lead to consider that electronic correlations were not important in these compounds, further studies of various AnC60 with n=1, 2, 4 allowed to evidence that their electronic properties cannot be explained by a simple progressive band filling of the C60 six-fold degenerate t1u molecular level. This could only be ascribed to the simultaneous influence of electron correlations and Jahn-Teller Distortions (JTD of the C60 ball, which energetically favour evenly charged C60 molecules. This is underlined by the recent discovery of two expanded fulleride Cs3C60 isomeric phases which are Mott insulators at ambient pressure. Both phases undergo a pressure induced first order Mott transition to SC with a (p, T phase diagram displaying a dome shaped SC, a common situation encountered nowadays in correlated electron systems. NMR experiments allowed us to study the magnetic properties of the Mott phases and to evidence clear deviations from BCS expectations near the Mott transition. So, although SC involves an electron-phonon mechanism, the incidence of electron correlations has an importance on the electronic properties, as had been anticipated from DMFT calculations.

  6. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

    Energy Technology Data Exchange (ETDEWEB)

    Egidi, Franco, E-mail: franco.egidi@sns.it; Segado, Mireia; Barone, Vincenzo, E-mail: vincenzo.barone@sns.it [Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa (Italy); Koch, Henrik [Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim (Norway); Cappelli, Chiara [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via G. Moruzzi, 3 I-56124 Pisa (Italy)

    2014-12-14

    In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

  7. Electron-phonon relaxation and excited electron distribution in gallium nitride

    Energy Technology Data Exchange (ETDEWEB)

    Zhukov, V. P. [Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences, Pervomayskaya st. 91, Yekaterinburg (Russian Federation); Donostia International Physics Center (DIPC), P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Tyuterev, V. G., E-mail: valtyut00@mail.ru [Donostia International Physics Center (DIPC), P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Tomsk State Pedagogical University, Kievskaya st. 60, Tomsk (Russian Federation); Tomsk State University, Lenin st. 36, Tomsk (Russian Federation); Chulkov, E. V. [Donostia International Physics Center (DIPC), P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Tomsk State University, Lenin st. 36, Tomsk (Russian Federation); Departamento de Fisica de Materiales, Facultad de Ciencias Qumicas, UPV/EHU and Centro de Fisica de Materiales CFM-MPC and Centro Mixto CSIC-UPV/EHU, Apdo. 1072, 20080 San Sebastian (Spain); Echenique, P. M. [Donostia International Physics Center (DIPC), P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Departamento de Fisica de Materiales, Facultad de Ciencias Qumicas, UPV/EHU and Centro de Fisica de Materiales CFM-MPC and Centro Mixto CSIC-UPV/EHU, Apdo. 1072, 20080 San Sebastian (Spain)

    2016-08-28

    We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for this function breaks up into the sum of two contributions. The low-energy contribution is concentrated in a narrow range near the bottom of the conduction band. It has the typical form of a Fermi distribution with an effective temperature and chemical potential. The effective temperature and chemical potential in this low-energy term are determined by the intensity of carriers' generation, the speed of electron-phonon relaxation, rates of inter-band recombination, and electron capture on the defects. In addition, there is a substantial high-energy correction. This high-energy “tail” largely covers the conduction band. The shape of the high-energy “tail” strongly depends on the rate of electron-phonon relaxation but does not depend on the rates of recombination and trapping. We apply the theory to the calculation of a non-equilibrium distribution of electrons in an irradiated GaN. Probabilities of optical excitations from the valence to conduction band and electron-phonon coupling probabilities in GaN were calculated by the density functional perturbation theory. Our calculation of both parts of distribution function in gallium nitride shows that when the speed of the electron-phonon scattering is comparable with the rate of recombination and trapping then the contribution of the non-Fermi “tail” is comparable with that of the low-energy Fermi-like component. So the high-energy contribution can essentially affect the charge transport in the irradiated and highly doped semiconductors.

  8. Nuclear Excitation by Electronic Transition of U-235

    Energy Technology Data Exchange (ETDEWEB)

    Chodash, Perry Adam [Univ. of California, Berkeley, CA (United States)

    2015-07-14

    Nuclear excitation by electronic transition (NEET) is a rare nuclear excitation that is theorized to occur in numerous isotopes. One isotope in particular, 235U, has been studied several times over the past 40 years and NEET of 235U has never been conclusively observed. These past experiments generated con icting results with some experiments claiming to observe NEET of 235U and others setting limits for the NEET rate. This dissertation discusses the latest attempt to measure NEET of 235U. If NEET of 235U were to occur, 235mU would be created. 235mU decays by internal conversion with a decay energy of 76 eV and a half-life of 26 minutes. A pulsed Nd:YAG laser operating at 1064 nm with a pulse energy of 789 mJ and a pulse width of 9 ns was used to generate a uranium plasma. The plasma was captured on a catcher plate and electrons emitted from the catcher plate were accelerated and focused onto a microchannel plate detector. A decay of 26 minutes would suggest the creation of 235mU and the possibility that NEET occurred. However, measurements performed using a variety of uranium targets spanning depleted uranium up to 99.4% enriched uranium did not observe a 26 minute decay. Numerous other decays were observed with half-lives ranging from minutes up to hundreds of minutes. While NEET of 235U was not observed during this experiment, an upper limit for the NEET rate of 235U was determined. In addition, explanations for the con icting results from previous experiments are given. Based on the results of this experiment and the previous experiments looking for NEET of 235U, it is likely that NEET of 235U has never been observed.

  9. Calculations for electron-impact excitation and ionization of beryllium

    CERN Document Server

    Zatsarinny, Oleg; Fursa, Dmitry V; Bray, Igor

    2016-01-01

    The B-spline R-matrix and the convergent close-coupling methods are used to study electron collisions with neutral beryllium over an energy range from threshold to 100 eV. Coupling to the target continuum significantly affects the results for transitions from the ground state, but to a lesser extent the strong transitions between excited states. Cross sections are presented for selected transitions between low-lying physical bound states of beryllium, as well as for elastic scattering, momentum transfer, and ionization. The present cross sections for transitions from the ground state from the two methods are in excellent agreement with each other, and also with other available results based on nonperturbative convergent pseudo-state and time-dependent close-coupling models. The elastic cross section at low energies is dominated by a prominent shape resonance. The ionization from the $(2s2p)^3P$ and $(2s2p)^1P$ states strongly depends on the respective term. The current predictions represent an extensive set o...

  10. submitter Measurement of LYSO Intrinsic Light Yield Using Electron Excitation

    CERN Document Server

    Martinez Turtos, Rosana; Pizzichemi, Marco; Ghezzi, Alessio; Pauwels, Kristof; Auffray, Etiennette; Lecoq, Paul; Paganoni, Marco

    2016-01-01

    The determination of the intrinsic light yield $(LY_{int})$ of scintillating crystals, i.e. number of optical photons created per amount of energy deposited, constitutes a key factor in order to characterize and optimize their energy and time resolution. However, until now measurements of this quantity are affected by large uncertainties and often rely on corrections for bulk absorption and surface/edge state. The novel idea presented in this contribution is based on the confinement of the scintillation emission in the central upper part of a 10 mm cubic crystal using a 1.5 MeV electron beam with diameter of 1 mm. A black non-reflective pinhole aligned with the excitation point is used to fix the light extraction solid angle (narrower than total reflection angle), which then sets a light cone travel path through the crystal. The final number of photoelectrons detected using a Hamamatsu R2059 photomultiplier tube (PMT) was corrected for the extraction solid angle, the Fresnel reflection coefficient and quantum...

  11. Femtosecond laser electronic excitation tagging for aerodynamic and thermodynamic measurements

    Science.gov (United States)

    Calvert, Nathan David

    This thesis presents applications of Femtosecond Laser Electronic Excitation Tagging (FLEET) to a variety of aerodynamic and thermodynamic measurements. FLEET tagged line characteristics such as intensity, width and spectral features are investigated in various flow conditions (pressure, temperature, velocity, steadiness, etc.) and environments (gas composition) for both temporally and spatially instantaneous and averaged data. Special attention is drawn to the nature of first and second positive systems of molecular nitrogen and the ramifications on FLEET measurements. Existing laser-based diagnostic techniques are summarized and FLEET is directly compared with Particle Image Velocimetry (PIV) in various low speed flows. Multidimensional velocity, acceleration, vorticity and other flow parameters are extracted in supersonic free jets and within an enclosed in-draft tunnel test section. Probability distribution functions of the mean and standard deviation of critical flow parameters are unveiled by utilizing a Bayesian statistical framework wherein likelihood functions are established from prior and posterior distributions. Advanced image processing techniques based on fuzzy logic are applied to single-shot FLEET images with low signal-to-noise ratio to improve image quality and reduce uncertainty in data processing algorithms. Lastly, FLEET second positive and first negative emission are considered at a wide range of pressures to correct for changes in select rovibrational peak magnitude and shape due to density from which bulk gas temperature may be extracted.

  12. Electron densities in the upper ionosphere of Mars from the excitation of electron plasma oscillations

    Science.gov (United States)

    Duru, F.; Gurnett, D. A.; Morgan, D. D.; Modolo, R.; Nagy, A. F.; Najib, D.

    2008-07-01

    In addition to remote radio sounding of the ionosphere of Mars, the MARSIS (Mars Advanced Radar for Subsurface and Ionospheric Sounding) instrument on the Mars Express spacecraft is also able to measure the in situ electron density from the excitation of local electron plasma oscillations. This paper presents an investigation of the electron density in the upper ionosphere of Mars based on the frequency of these oscillations. The advantage of this method is that electron densities can be measured at much higher altitudes than can be determined from remote radio soundings. Using this technique electron densities from 503 orbits have been analyzed over the period from 4 August 2005 to 31 July 2007 for altitudes ranging from about 275 to 1300 km. Although there is considerable variability from orbit to orbit, the median electron density at a given solar zenith angle (SZA) on the dayside of Mars decreases systematically with increasing altitude with a characteristic plasma scale height varying from about 80 to 145 km. At a fixed altitude, the electron density remains almost constant for SZAs less than about 80°. For SZAs greater than about 80° the electron density decreases rapidly with increasing SZA, approaching very low values on the nightside. Simulations performed using both magnetohydrodynamic and hybrid codes show that the nearly constant density at a given altitude is caused by the horizontal transport of plasma from the dayside toward the nightside due to interaction with the solar wind.

  13. Effect of vacuum polarization on the excitation of hydrogen atom by electron impact

    Directory of Open Access Journals (Sweden)

    Sujata Bhattacharyya

    1981-01-01

    for 1S−2S excitation of the hydrogen atom by electron impact. The excitation amplitude calculated field theoretically is found to be lowered by 0.47t2/(t2+93 where t2=4|P−Q|2, P and Q being the momenta of the incident and scattered electrons respectively.

  14. Electronic structure and positron annihilation in alkali metals: isolation of ionic core contribution and valence high-momentum components

    Energy Technology Data Exchange (ETDEWEB)

    Sob, M. (Ceskoslovenska Akademie Ved, Brno. Ustav Fyzikalni Metalurgie)

    1985-01-01

    Momentum densities of annihilation pairs from valence as well as from ionic core electrons in alkali metals are calculated ab initio and compared with the experimental results. It is shown that the valence high-momentum components constitute a great deal (23-34% in Na-Cs and probably even more in Li) of the Gaussian part of the angular correlation curves. The average core enhancement factor ..gamma..sub(c) ranges from 1.5 (Li) to 7.1 (Cs) and may be well expressed by a logarithmic function of ionic core polarizability. The presented values of ..gamma..sub(c) are much higher than the core enhancement factors in the high-momentum (> approx. 15 mrad) region which, according to the recent theory of Bonderup, Andersen and Lowy, should not be very different from unity.

  15. Enhanced brightness of organic light-emitting diodes based on Mg:Ag cathode using alkali metal chlorides as an electron injection layer

    Energy Technology Data Exchange (ETDEWEB)

    Zou Ye [Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China); Deng Zhenbo, E-mail: zbdeng@bjtu.edu.cn [Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China); Xu Denghui [Department of Mathematics and Physics, Beijing Technology and Business University, Beijing 100037 (China); Lue Zhaoyue; Yin Yuehong; Du Hailiang; Chen Zheng; Wang Yongsheng [Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China)

    2012-02-15

    Different thicknesses of cesium chloride (CsCl) and various alkali metal chlorides were inserted into organic light-emitting diodes (OLEDs) as electron injection layers (EILs). The basic structure of OLED is indium tin oxide (ITO)/N,N Prime -diphenyl-N,N Prime -bis(1-napthyl-phenyl)-1.1 Prime -biphenyl-4.4 Prime -diamine (NPB)/tris-(8-hydroxyquinoline) aluminum (Alq{sub 3})/Mg:Ag/Ag. The electroluminescent (EL) performance curves show that both the brightness and efficiency of the OLEDs can be obviously enhanced by using a thin alkali metal chloride layer as an EIL. The electron injection barrier height between the Alq{sub 3} layer and Mg:Ag cathode is reduced by inserting a thin alkali metal chloride as an EIL, which results in enhanced electron injection and electron current. Therefore, a better balance of hole and electron currents at the emissive interface is achieved and consequently the brightness and efficiency of OLEDs are improved. - Highlights: Black-Right-Pointing-Pointer Alkaline metal chlorides were used as electron injection layers in organic light-emitting diodes based on Mg:Ag cathode. Black-Right-Pointing-Pointer Brightness and efficiency of OLEDs with alkaline metal chlorides as electron injection layers were all greatly enhanced. Black-Right-Pointing-Pointer The Improved OLED performance was attributed to the possible interfacial chemical reaction. Black-Right-Pointing-Pointer Electron-only devices are fabricated to demonstrate the electron injection enhancement.

  16. Structural insights into excitation-contraction coupling by electron cryomicroscopy.

    Science.gov (United States)

    Serysheva, I I

    2004-11-01

    In muscle, excitation-contraction coupling is defined as the process linking depolarization of the surface membrane with Ca2+ release from cytoplasmic stores, which activates contraction of striated muscle. This process is primarily controlled by interplay between two Ca2+ channels--the voltage-gated L-type Ca2+ channel (dihydropyridine receptor, DHPR) localized in the t-tubule membrane and the Ca2+-release channel (ryanodine receptor, RyR) of the sarcoplasmic reticulum membrane. The structures of both channels have been extensively studied by several groups using electron cryomicroscopy and single particle reconstruction techniques. The structures of RyR, determined at resolutions of 22-30 A, reveal a characteristic mushroom shape with a bulky cytoplasmic region and the membrane-spanning stem. While the cytoplasmic region exhibits a complex structure comprising a multitude of distinctive domains with numerous intervening cavities, at this resolution no definitive statement can be made about the location of the actual pore within the transmembrane region. Conformational changes associated with functional transitions of the Ca2+ release channel from closed to open states have been characterized. Further experiments determined localization of binding sites for various channel ligands. The structural studies of the DHPR are less developed. Although four 3D maps of the DHPR were reported recently at 24-30 A resolution from studies of frozen-hydrated and negatively stained receptors, there are some discrepancies between reported structures with respect to the overall appearance and dimensions of the channel structure. Future structural studies at higher resolution are needed to refine the structures of both channels and to substantiate a proposed molecular model for their interaction.

  17. Ab initio study of electronic structure, elastic and optical properties of anti-perovskite type alkali metal oxyhalides

    Science.gov (United States)

    Ramanna, J.; Yedukondalu, N.; Ramesh Babu, K.; Vaitheeswaran, G.

    2013-06-01

    We report the structural, elastic, electronic, and optical properties of antiperovskite alkali metal oxyhalides Na3OCl, Na3OBr, and K3OBr using two different density functional methods within generalized gradient approximation (GGA). Plane wave pseudo potential (PW-PP) method has been used to calculate the ground state structural and elastic properties while the electronic structure and optical properties are calculated explicitly using full potential-linearized augmented plane wave (FP-LAPW) method. The calculated ground state properties of the investigated compounds agree quite well with the available experimental data. The predicted elastic constants using both PW-PP and FP-LAPW methods are in good accord with each other and show that the materials are mechanically stable. The low values of the elastic moduli indicate that these materials are soft in nature. The bulk properties such as shear moduli, Young's moduli, and Poisson's ratio are derived from the calculated elastic constants. Tran-Blaha modified Becke-Johnson (TB-mBJ) potential improves the band gaps over GGA and Engel-Vosko GGA. The computed TB-mBJ electronic band structure reveals that these materials are direct band gap insulators. The complex dielectric function of the metal oxyhalide compounds have been calculated and the observed prominent peaks are analyzed through the TB-mBJ electronic structures. By using the knowledge of complex dielectric function other important optical properties including absorption, reflectivity, refractive index and loss function have been obtained as a function of energy.

  18. Superheating effects in line broadening of dense alkali vapors

    Science.gov (United States)

    Pichler, G.; Makdisi, Y.; Kokaj, J.; Mathew, J.; Rakić, M.; Beuc, R.

    2017-02-01

    We used the superheating of the dense alkali vapor in order to separate atomic from the molecular photoionization spectrum. Homonuclear and heteronuclear alkali molecules are essentially two electron systems and therefore simultaneous excitation of two atoms above the ionization limit will form autoionizing potential curves which will bring about new bands in the photoionization spectrum. We present a satisfactory comparison between experimental and theoretical emission coefficient function of diffuse bands (cesium dimer excimer) at temperatures up to 1000 °C, where the metal vapor was heavily superheated. New results for Rb2 photoionization process reveal similar structured photoionization continuum but with reduced number of photoionization bands.

  19. Experimental observation of reduced electronic stopping in photo-excited C-60

    NARCIS (Netherlands)

    Alvarado, F; Hoekstra, R; Morgenstern, R; Schlatholter, T

    2005-01-01

    Electronic stopping experienced by a keV He+ ion interacting with the valence electrons of a single fullerene is the predominant channel for energy deposition in such collisions. Electronic excitation of the fullerene valence electrons, achieved by absorption of several 532 nm photons, is expected

  20. R-matrix calculations of electron impact electronic excitation of BeH

    Science.gov (United States)

    Darby-Lewis, Daniel; Mašín, Zdeněk; Tennyson, Jonathan

    2017-09-01

    The R-matrix method is used to perform high-level calculations of electron collisions with beryllium mono-hydride at its equilibrium geometry with a particular emphasis on electron impact electronic excitation. Several target and scattering models are considered. The calculations were performed using (1) the UKRMol suite which relies on the use of Gaussian type orbitals (GTOs) to represent the continuum and (2) using the new UKRMol+ suite which allows the inclusion of B-spline type orbitals in the basis for the continuum. The final close-coupling scattering models used the UKRMol+ code and a frozen core, valence full configuration interaction, method based on a diffuse GTO atomic basis set. The calculated electronic properties of the molecule are in very good agreement with state-of-the-art electronic structure calculations. The use of the UKRMol+ suite proved critical since it allowed the use of a large R-matrix sphere (35 Bohr), necessary to contain the diffuse electronic states of the molecule. The corresponding calculations using UKRMol are not possible due to numerical problems associated with the combination of GTO-only continuum and a large R-matrix sphere. This work provides the first demonstration of the utility and numerical stability of the new UKRMol+ code. The inelastic cross sections obtained here present a significant improvement over the results of earlier studies on BeH.

  1. Production of excited electrons at TESLA and CLIC based egamma colliders

    CERN Document Server

    Kirca, Z; Cakir, O

    2003-01-01

    We analyze the potential of TESLA and CLIC based electron-photon colliders to search for excited spin-1/2 electrons. The production of excited electrons in the resonance channel through the electron- photon collision and their subsequent decays to leptons and electroweak gauge bosons are investigated. We study in detail the three signal channels of excited electrons and the corresponding backgrounds through the reactions egamma yields egamma, egamma yields eZ and egamma yields vW. Excited electrons with masses up to about 90% of the available collider energy can be probed down to the coupling f = f prime = 0.05(0.1) at TESLA(CLIC) based egamma colliders. 22 Refs.

  2. Electron impact excitation and assignment of the low-lying electronic states of CO2

    Science.gov (United States)

    Hall, R. I.; Trajmar, S.

    1973-01-01

    Electron scattering spectra of CO2 are reported in the 7 to 10 eV energy-loss range, at energies of 0.2, 0.35, 0.6, 0.7, and 7.0 eV above threshold, and at a scattering angle of 90 deg. Several new distinct overlapping continua with weak, diffuse bands superimposed are observed to lie in this energy-loss range. The experimental spectra are discussed in the light of recent ab initio configuration-interaction calculations of the vertical transition energies of CO2. The experimental spectra are shown to be consistent with the excitation states of CO2.

  3. Interplay between magnetic and electric excitations for backward electron scattering

    Energy Technology Data Exchange (ETDEWEB)

    Nojarov, R.; Faessler, A.; Dingfelder, M. [Tuebingen Univ. (Germany). Inst. fuer Theoretische Physik

    1994-10-01

    It is found that the M1 (e,e`) cross sections of low-lying orbital I{sup {pi}} K = 1{sup +}1 excitations in heavy deformed nuclei contain E2 admixtures from the (predominantly longtitudinal) excitation of the accompanying 2{sup +}1 states. This happens even for backward scattering angles as large as {theta} = 165{sup o}, where the E2 excitation is strongly quenched. For small momentum transfer q the E2 cross section is negligible; however, it provides significant corrections to the theoretical M1 cross section for 0.4 < q < 0.6 fm{sup -1} and substantially improves the agreement with experiment in heavy deformed nuclei. (author).

  4. Quantification of the boron speciation in alkali borosilicate glasses by electron energy loss spectroscopy

    DEFF Research Database (Denmark)

    Cheng, D.S.; Yang, G.; Zhao, Y.Q.

    2015-01-01

    Transmission electron microscopy and related analytical techniques have been widely used to study the microstructure of different materials. However, few research works have been performed in the field of glasses, possibly due to the electron-beam irradiation damage. In this paper, we have...

  5. The effect of atoms excited by electron beam on metal evaporation

    CERN Document Server

    Xie Guo Feng; Ying Chun Tong

    2002-01-01

    In atomic vapor laser isotope separation (AVLIS), the metal is heated to melt by electron beams. The vapor atoms may be excited by electrons when flying through the electron beam. The excited atoms may be deexcited by inelastic collision during expansion. The electronic energy transfers translational energy. In order to analyse the effect of reaction between atoms and electron beams on vapor physical parameters, such as density, velocity and temperature, direct-simulation Monte Carlo method (DSMC) is used to simulate the 2-D gadolinium evaporation from long and narrow crucible. The simulation results show that the velocity and temperature of vapor increase, and the density decreases

  6. Ultrafast electronic dynamics in laser-excited crystalline bismuth

    Directory of Open Access Journals (Sweden)

    Chekalin S.

    2013-03-01

    Full Text Available Femtosecond spectroscopy was applied to capture complex dynamics of non equilibrium electrons in bismuth. Data analysis reveals significant wavevector dependence of electron-hole and electron-phonon coupling strength along the Γ-T direction of the Brillouin zone

  7. Excitation of He(2(1,3)S) by electron impact

    NARCIS (Netherlands)

    DeHeer, FJ; Bray, [No Value; Fursa, DV; Bliek, FW; Hoekstra, R; Summers, HP

    1995-01-01

    Theoretical data for electron impact excitation of neutral helium in the He (2(1,3)S) states are reviewed and a preferred data set is established for excitation to the He (n(1,3)L) states with n=2-4. Such a set of data was presented in a FOM report. The present work is an improvement made possible

  8. Resonant coupling in the Van der Waals interaction between an excited alkali atom and a dielectric surface: an experimental study via stepwise selective reflection spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Failache, H.; Saltiel, S.; Fichet, M.; Bloch, D.; Ducloy, M. [Paris-13 Univ., Lab. de Physique des Lasers, UMR 7538 du CNRS, 93 - Villetaneuse (France)

    2003-05-01

    We present a detailed experimental study of the evaluation of the van der Waals (vW) atom-surface interaction for high-lying excited states of alkali-metal atoms (Cs and Rb), notably R-hen they couple resonantly with a surface-polariton mode of the neighbouring dielectric surface. This report extends our initial observation [Phys. Rev. Lett. 83, 5467 (1999)) of a vW repulsion between Cs(6D{sub 3/2}) and a sapphire surface. The experiment is based upon FM selective reflection spectroscopy, on a transition reaching a high-lying state from a resonance level, that has been thermally pumped by an initial one-photon step. Along with a strong vW repulsion fitted with a blue line-shift, -160 {+-} 25 kHz {mu}m{sup 3} for Cs(6D{sub 3/2}) in front of a sapphire surface (with a perpendicular c-axis), we demonstrate a weaker vW repulsion (-32{+-}5 kHz {mu}m{sup 3}) for Cs(6D{sub 3/2}) in front of a YAG surface, as due to a similar resonant coupling at 12 {mu}m between a virtual atomic emission (6D{sub 3/2}-7P{sub 1/2}) and the surface polariton modes. A resonant behaviour of Rb(6D{sub 5/2}) in front of a sapphire surface exists also because of analogous decay channels in the 12 {mu}m range. Finally. one demonstrates that fused silica. nonresonant for a virtual transition in the 12 {mu}m range and hence weakly attracting for Cs(6D{sub 3/2}), exhibits a resonant behaviour for Cs(9S{sub 1/2}) as due to its surface polariton resonance in the 8-9 {mu}m range. The limiting factors that affect both the accuracy of the theoretical prediction, and that of the fitting method applied to the experimental data. are discussed in the conclusion. (authors)

  9. Surface chemical reactions induced by molecules electronically-excited in the gas

    DEFF Research Database (Denmark)

    Petrunin, Victor V.

    2011-01-01

    We present a model suggesting high chemical activity of electronically-excited molecules colliding with an isolator surface. Initial photochemical event is accounted for as the result of molecular evolution on the electronically-excited potential energy surface (PES), where acceleration and align...... beams inducing the reaction can be used to distinguish the new process we try to investigate from chemical reactions induced by photoexcitation within adsorbed molecules and/or gas phase photolysis....

  10. Electron impact excitation and assignment of the low-lying electronic states of N2O

    Science.gov (United States)

    Hall, R. I.; Chutjian, A.; Trajmar, S.

    1973-01-01

    Electron scattering spectra of nitrous oxide are reported in the 5- to 10-eV energy-loss range at scattering angles of 20, 30, 90, and 130 deg at a residual energy of 7.0 eV; and at residual energies of 10.0, 2.0, 1.0, 0.6, and 0.2 eV at a scattering angle of 90 deg. Several new distinct and overlapping continua are observed to lie in this energy-loss range. The experimental spectra are discussed in the light of semiempirical INDO calculations of Chutjian and Segal (1972) of the vertical transition energies of N2O. An assignment of the symmetries of the observed excitations consistent with the experimental and theoretical data is suggested.

  11. Excitation of a cylindrical cavity by a helical current and an axial electron beam current

    Science.gov (United States)

    Davidovich, M. V.; Bushuev, N. A.

    2013-07-01

    The explicit expressions (in the Vainshtein and Markov forms) are derived for the excitation of a cylindrical cavity with perfectly conducting walls and with impedance end faces. Excitation of a cylindrical cavity and a cylindrical waveguide with a preset nonuniform axial electron-beam current and a helical current with a variable pitch, which is excited by a concentrated voltage source and is loaded by a preset pointlike matched load, is considered. For the helical current, the integro-differential equation is formulated. The traveling-wave tube (TWT) is simulated in the preset beam current approximation taking into account the nonuniform winding of the spiral coil, nonuniform electron beam, and losses.

  12. R-matrix study of electron impact excitation and dissociation of CH+ ions

    Science.gov (United States)

    Chakrabarti, K.; Dora, A.; Ghosh, R.; Choudhury, B. S.; Tennyson, Jonathan

    2017-09-01

    Electron impact excitation and electron impact dissociation of CH+ ions are studied in the framework of the R-matrix method using the diatomic version of the UK molecular R-matrix codes. A configuration interaction calculation is first performed to yield the potential energy curves of the lowest eight singlet and triplet states of CH+. Scattering calculations are then performed to yield vibrationally-resolved electronic excitations to the lowest three bound states, namely the a {}3{{\\Pi }}, A {}1{{\\Pi }} and the b {}3{{{Σ }}}-. Electron impact dissociation cross sections are obtained from the assumption that all electronic excitations above the dissociation threshold result in dissociation. Bound states of CH and resonance positions and widths of Feshbach resonances in the e-CH+ system are also calculated at the CH+ equilibrium bond length 2.137 a0.

  13. A search for excited electrons with the Compact Muon Solenoid detector

    CERN Document Server

    Dusinberre Sudano, Elizabeth Jane

    2012-01-01

    A search for excited electrons using the CMS detector at the LHC with 36 pb$^{-1}$ of proton-proton collision data recorded at $\\sqrt{s}$ = 7 TeV is presented. The search is performed for associated production of an electron and an excited electron followed by the decay of the excited electron to an electron and a photon for a final state of $ e e \\gamma$. No excess of events above the standard model expectation is observed. Interpreting the results in the context of production via novel four-fermion contact interactions and the subsequent decay via electroweak processes, upper limits on the production cross section are set. The exclusion region in the compositeness scale, $\\Lambda$, and excited electron mass, $M_{e^*}$ , parameter space is extended beyond previously established limits. For $\\Lambda$ = 2 TeV, excited electron masses below 760 GeV/c$^2$ are excluded at the 95% confidence level. The cross sections for masses between 200 and 1500 GeV/c$^2$ are limited to be less than 0.21 - 0.16 pb.

  14. Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Deyne, Andy Van Yperen-De; Pauwels, Ewald; Ghysels, An; Waroquier, Michel; Van Speybroeck, Veronique; Hemelsoet, Karen, E-mail: karen.hemelsoet@ugent.be [Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); De Meyer, Thierry [Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Department of Textiles, Ghent University, Technologiepark 907, 9052 Zwijnaarde (Belgium); De Clerck, Karen [Department of Textiles, Ghent University, Technologiepark 907, 9052 Zwijnaarde (Belgium)

    2014-04-07

    A Fourier-based method is presented to relate changes of the molecular structure during a molecular dynamics simulation with fluctuations in the electronic excitation energy. The method implies sampling of the ground state potential energy surface. Subsequently, the power spectrum of the velocities is compared with the power spectrum of the excitation energy computed using time-dependent density functional theory. Peaks in both spectra are compared, and motions exhibiting a linear or quadratic behavior can be distinguished. The quadratically active motions are mainly responsible for the changes in the excitation energy and hence cause shifts between the dynamic and static values of the spectral property. Moreover, information about the potential energy surface of various excited states can be obtained. The procedure is illustrated with three case studies. The first electronic excitation is explored in detail and dominant vibrational motions responsible for changes in the excitation energy are identified for ethylene, biphenyl, and hexamethylbenzene. The proposed method is also extended to other low-energy excitations. Finally, the vibrational fingerprint of the excitation energy of a more complex molecule, in particular the azo dye ethyl orange in a water environment, is analyzed.

  15. Permittivity of gold with a strongly excited electronic subsystem

    Science.gov (United States)

    Yurkevich, A. A.; Ashitkov, S. I.; Agranat, M. B.

    2017-11-01

    The influence of hot electrons on a permittivity of noble metals is studied. For this purpose, a multicomponent model of the permittivity of noble metals in a two-temperature state is developed for the visible and near IR spectrum. In addition to the Drude component of the permittivity describing the response of conduction band electrons in the IR range, the model includes components associated with the d-band structure and describing the response of valence electrons. Time-resolved interferometric studies of the transient optical properties of gold in a strongly nonequilibrium state during ˜10-13-10-11 s after the irradiation by femtosecond laser pulses are carried out. The results of the measurement of the dynamics of the complex reflectivity of gold at the wavelengths of 800, 620, and 400 nm in the vicinity of ablation threshold are in good agreement with the results of modeling. It is shown that valence d-band electrons in gold start playing a significant role in the behavior of the permittivity in the visible and near IR spectral range if the temperature of hot electrons exceeds 3 kK.

  16. TARGET EXCITATION IN BARE ION XE/AR COLLISIONS STUDIED BY ELECTRON TARGET ION COINCIDENCES

    NARCIS (Netherlands)

    DENIJS, G; HOEKSTRA, R; MORGENSTERN, R

    We present electron spectra resulting from collisions of bare ions N-15(7+) and C-13(6+) on Ar and the charge state distribution of target ions resulting from C-13(6+)-Xe collisions. From both type of experiments we find evidence that electron capture accompanied by target excitation is an important

  17. Calculated low-energy electron-impact vibrational excitation cross sections for CO2 molecule

    CERN Document Server

    Laporta, V; Celiberto, R

    2016-01-01

    Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and widths are computed for each vibrational mode. The calculations assume decoupling between normal modes and employ the local complex potential model for the treatment of the nuclear dynamics, usually adopted for the electron-scattering involving diatomic molecules. Results are presented for excitation up to 10 vibrational levels in each mode and comparison with data present in the literature is discussed.

  18. Electronic, structural and optical properties of hydrogenated silicon nanocrystals: the role of the excited states

    Energy Technology Data Exchange (ETDEWEB)

    Cantele, G.; Ninno, D.; Iadonisi, G. [Coherentia-INFM and Universita di Napoli ' ' Federico II' ' - Dipartimento di Scienze Fisiche, Complesso Universitario Monte S. Angelo, Via Cintia, 80126 Napoli (Italy); Degoli, Elena; Bisi, O.; Ossicini, Stefano [INFM-S' ' 3 and Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Fogliani, 42100 Reggio Emilia (Italy); Luppi, Eleonora; Magri, Rita [INFM-S' ' 3 and Dipartimento di Fisica, Universita di Modena e Reggio Emilia, via Campi 213/A, 41100 Modena (Italy)

    2005-06-01

    In this paper we report on a first-principle calculation of the electronic and structural properties of hydrogenated silicon nanocrystals both in the ground- and in an excited-state configuration. The presence of an electron-hole pair created under excitation is taken into account and its effects on both the electronic spectrum and the cluster geometry are pointed out. The interpretation of the results is done within a four-level model, which also allows the explanation of the experimentally observed Stokes shift. Size-related aspects are also analysed and discussed. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. Luminescence of spodumene and garnet crystals excited by subnanosecond and nanosecond electron beams

    Science.gov (United States)

    Tarasenko, V. F.; Solomonov, V. I.; Polisadova, E. F.; Burachenko, A. G.; Baksht, E. Kh.

    2012-05-01

    The pulsed cathode luminescence of spodumene and yttrium-aluminum garnet crystals activated by Mn2+ and Nd3+ ions, respectively, is studied. Luminescence is excited by the irradiation of the crystals by electron beams with a duration of 0.1, 0.25, 0.65, and 10 ns and a current density of ˜40 and 100 A/cm2 at an electron energy of ˜200 keV. A decrease in the electron beam duration to several tenths of a nanosecond is shown not to cause substantial changes in the excitation mechanisms of pulsed cathode luminescence and its spectrum.

  20. Quantitative Measurements of Electronically Excited CH Concentration in Normal Gravity and Microgravity Coflow Laminar Diffusion Flames

    Science.gov (United States)

    Giassi, D.; Cao, S.; Stocker, D. P.; Takahashi, F.; Bennett, B. A. V.; Smooke, M. D.; Long, M. B.

    2015-01-01

    With the conclusion of the SLICE campaign aboard the ISS in 2012, a large amount of data was made available for the analysis of the effect of microgravity on laminar coflow diffusion flames. Previous work focused on the study of sooty flames in microgravity as well as the ability of numerical models to predict its formation in a simplified buoyancy-free environment. The current work shifts the investigation to soot-free flames, putting an emphasis on the chemiluminescence emission from electronically excited CH (CH*). This radical species is of significant interest in combustion studies: it has been shown that the electronically excited CH spatial distribution is indicative of the flame front position and, given the relatively simple diagnostic involved with its measurement, several works have been done trying to understand the ability of electronically excited CH chemiluminescence to predict the total and local flame heat release rate. In this work, a subset of the SLICE nitrogen-diluted methane flames has been considered, and the effect of fuel and coflow velocity on electronically excited CH concentration is discussed and compared with both normal gravity results and numerical simulations. Experimentally, the spectral characterization of the DSLR color camera used to acquire the flame images allowed the signal collected by the blue channel to be considered representative of the electronically excited CH emission centered around 431 nm. Due to the axisymmetric flame structure, an Abel deconvolution of the line-of-sight chemiluminescence was used to obtain the radial intensity profile and, thanks to an absolute light intensity calibration, a quantification of the electronically excited CH concentration was possible. Results show that, in microgravity, the maximum flame electronically excited CH concentration increases with the coflow velocity, but it is weakly dependent on the fuel velocity; normal gravity flames, if not lifted, tend to follow the same trend

  1. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

    DEFF Research Database (Denmark)

    Hubert, Mickaël; Hedegård, Erik D.; Jensen, Hans Jørgen Aa

    2016-01-01

    -srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2......Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become...... and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC...

  2. Fragment transition density method to calculate electronic coupling for excitation energy transfer

    Energy Technology Data Exchange (ETDEWEB)

    Voityuk, Alexander A., E-mail: alexander.voityuk@icrea.cat [Institució Catalana de Recerca i Estudis Avançats, 08010 Barcelona, Spain and Institut de Química Computacional i Catàlisi (IQCC), Universitat de Girona 17071 Girona (Spain)

    2014-06-28

    A general approach, the Fragment Transition Density (FTD) scheme, is introduced to estimate electronic coupling for excitation energy transfer in a molecular system. Within this method, the excitation energies and transition densities of the system are used to derive the coupling matrix element. The scheme allows one to treat systems where exciton donor and acceptor are close together and their exchange interaction and orbital overlap are significant. The FTD method can be applied in combination with any quantum mechanical approach to treat excited states of general nature including single-, double-, and higher excitations. Using FTD approach, we derive excitonic couplings for several systems computed with the CIS, TD DFT and MS-CASPT2 methods. In particular, it is shown that the estimated coupling values in DNA π-stacks are strongly affected by the short-range electronic interaction of adjacent nucleobases.

  3. Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

    Science.gov (United States)

    Xu, Long-Kun; Bi, Ting-Jun; Ming, Mei-Jun; Wang, Jing-Bo; Li, Xiang-Yuan

    2017-07-01

    Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π -stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δr index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.

  4. An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.

    Science.gov (United States)

    Wang, Jia-Nan; Jin, Jun-Ling; Geng, Yun; Sun, Shi-Ling; Xu, Hong-Liang; Lu, Ying-Hua; Su, Zhong-Min

    2013-03-15

    Recently, the extreme learning machine neural network (ELMNN) as a valid computing method has been proposed to predict the nonlinear optical property successfully (Wang et al., J. Comput. Chem. 2012, 33, 231). In this work, first, we follow this line of work to predict the electronic excitation energies using the ELMNN method. Significantly, the root mean square deviation of the predicted electronic excitation energies of 90 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) derivatives between the predicted and experimental values has been reduced to 0.13 eV. Second, four groups of molecule descriptors are considered when building the computing models. The results show that the quantum chemical descriptions have the closest intrinsic relation with the electronic excitation energy values. Finally, a user-friendly web server (EEEBPre: Prediction of electronic excitation energies for BODIPY dyes), which is freely accessible to public at the web site: http://202.198.129.218, has been built for prediction. This web server can return the predicted electronic excitation energy values of BODIPY dyes that are high consistent with the experimental values. We hope that this web server would be helpful to theoretical and experimental chemists in related research. Copyright © 2012 Wiley Periodicals, Inc.

  5. Application of a grating coupler for surface plasmon polariton excitation in a photoemission electron microscopy experiment

    DEFF Research Database (Denmark)

    Leißner, Till; Jauernik, Stephan; Lemke, Christoph

    Surface plasmon polariton (SPP) excitation at a gold-vacuum interface via 800 nm light pulses mediated by a periodic array of gold ridges is probed at high lateral resolution by means of photoemission electron microscopy (PEEM). We directly monitor and quantify the coupling properties as a function...... to the grazing incidence excitation geometry intrinsic to a conventional PEEM scheme and the limited propagation distance of the SPP modes at the gold-vacuum interface at the used wavelength....

  6. Matrix photochemistry of small molecules: Influencing reaction dynamics on electronically excited hypersurfaces

    Energy Technology Data Exchange (ETDEWEB)

    Laursen, S.L.

    1990-01-01

    Investigations of chemical reactions on electronically excited reaction surfaces are presented. The role of excited-surface multiplicity is of particular interest, as are chemical reactivity and energy transfer in systems in which photochemistry is initiated through a metal atom sensitizer.'' Two approaches are employed: A heavy-atom matrix affords access to forbidden triplet reaction surfaces, eliminating the need for a potentially reactive sensitizer. Later, the role of the metal atom in the photosensitization process is examined directly.

  7. Transport properties of local thermodynamic equilibrium hydrogen plasmas including electronically excited states.

    Science.gov (United States)

    Capitelli, M; Celiberto, R; Gorse, C; Laricchiuta, A; Pagano, D; Traversa, P

    2004-02-01

    A study of the dependence of transport coefficients (thermal conductivity, viscosity, electrical conductivity) of local thermodynamic equilibrium H2 plasmas on the presence of electronically atomic excited states, H(n), is reported. The results show that excited states with their "abnormal" cross sections strongly affect the transport coefficients especially at high pressure. Large relative errors are found when comparing the different quantities with the corresponding values obtained by using ground-state transport cross sections. The accuracy of the present calculation is finally discussed in the light of the selection of transport cross sections and in dependence of the considered number of excited states.

  8. Photoionization and electron impact excitation cross sections for Fe I

    Science.gov (United States)

    Bautista, Manuel A.; Lind, Karin; Bergemann, Maria

    2017-10-01

    Context. Iron is a major contributor to the opacity in the atmospheres of late-type stars, as well as a major contributor to the observed lines in their visible spectrum. Iron lines are commonly used to derive basic stellar parameters from medium/high resolution spectroscopy, that is, spectroscopy which shows metal content, effective temperature, and surface gravity. Aims: Here we present large R-matrix calculations for photoionization cross sections and electron impact collision strengths. Methods: The photoionization calculations included 35 configurations and 134 LS close coupling terms of the target ion. The eigenfunction expansion accounts for the photoionization of the outer nl subshells, with n ≥ 4, as well as the open inner 3d subshell. Our results include total and partial (term-to-term) photoionization cross sections for 936 energy terms of iron with principal quantum number ≤10, and total angular momentum from zero to seven. Our electron impact collision strengths include the lowest 46 LS terms of the atom. Results: The present photoionization cross sections should be considerably more accurate than those currently available in the literature. On the other hand, the electron impact cross sections, which are being reported for the first time, are needed in non-local thermodynamic equilibrium (NLTE) modeling of the solar spectrum and late-type stars in general. Tables 5 and 6 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/606/A127

  9. Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes.

    Science.gov (United States)

    Lee, Mi Kyung; Coker, David F

    2016-08-18

    An accurate approach for computing intermolecular and intrachromophore contributions to spectral densities to describe the electronic-nuclear interactions relevant for modeling excitation energy transfer processes in light harvesting systems is presented. The approach is based on molecular dynamics (MD) calculations of classical correlation functions of long-range contributions to excitation energy fluctuations and a separate harmonic analysis and single-point gradient quantum calculations for electron-intrachromophore vibrational couplings. A simple model is also presented that enables detailed analysis of the shortcomings of standard MD-based excitation energy fluctuation correlation function approaches. The method introduced here avoids these problems, and its reliability is demonstrated in accurate predictions for bacteriochlorophyll molecules in the Fenna-Matthews-Olson pigment-protein complex, where excellent agreement with experimental spectral densities is found. This efficient approach can provide instantaneous spectral densities for treating the influence of fluctuations in environmental dissipation on fast electronic relaxation.

  10. Optical and structural characterisation of low dimensional structures using electron beam excitation systems

    CERN Document Server

    Mohammed, A

    2000-01-01

    suppressed by nonradiative recombination centres. The temperatures at which the QW luminescence starts to quench and the activation energies of luminescence quenching are found to depend on excitation conditions, sample quality and QW depth. The results of CL intensity dependence on the excitation intensity revealed that luminescence from good quality QW structures is dominated by radiative recombination processes even at high temperatures during thermal quenching. In contrast, in defected structures non-radiative recombination mechanisms dominate the luminescence properties at all temperatures. Secondary electron images of hexagonal growth hillocks of GaN obtained at a range of electron beam excitation energies vary because of the different signals involved in the imaging. Electron backscatter diffraction measurements have been used for phase identification and lattice constants determination in a strained GaN epilayer. This thesis presents studies on optical and structural characterisation of low dimensiona...

  11. Studies on ionization and excitation processes in Ps–Li scattering

    Indian Academy of Sciences (India)

    ... (Ps) by the simplest alkali atom (Li) using a Coulomb–Born approximation for ionization and first-Born approximation for excitation. This is the first work where orthogonalized Coulomb wave is used to represent the ionized electron for Ps–Li scattering using a single-electron and a three-electron prescription of the target.

  12. Validity of Eucken formula and Stokes’ viscosity relation in high-temperature electronically excited gases

    Energy Technology Data Exchange (ETDEWEB)

    Istomin, V. A.; Kustova, E. V.; Mekhonoshina, M. A. [Department of Mathematics and Mechanics, Saint Petersburg State University, 198504 Universitetskiy pr., 28, Saint Petersburg (Russian Federation)

    2014-12-09

    In the present work we evaluate the accuracy of the Eucken formula and Stokes’ viscosity relation in high temperature non-equilibrium air species with electronic excitation. The thermal conductivity coefficient calculated using the exact kinetic theory methods is compared with that obtained applying approximate formulas in the temperature range 200–20000 K. A modification of the Eucken formula providing a good agreement with exact calculations is proposed. It is shown that the Stokes viscosity relation is not valid in electronically excited monoatomic gases at temperatures higher than 2000 K.

  13. Electron beam excitation assisted optical microscope with ultra-high resolution.

    Science.gov (United States)

    Inami, Wataru; Nakajima, Kentaro; Miyakawa, Atsuo; Kawata, Yoshimasa

    2010-06-07

    We propose electron beam excitation assisted optical microscope, and demonstrated its resolution higher than 50 nm. In the microscope, a light source in a few nanometers size is excited by focused electron beam in a luminescent film. The microscope makes it possible to observe dynamic behavior of living biological specimens in various surroundings, such as air or liquids. Scan speed of the nanometric light source is faster than that in conventional near-field scanning optical microscopes. The microscope enables to observe optical constants such as absorption, refractive index, polarization, and their dynamic behavior on a nanometric scale. The microscope opens new microscopy applications in nano-technology and nano-science.

  14. Role of electronic polarization on the liquid phase affinity of calixarene crown-ethers towards alkali cations: a QM/MM molecular dynamics simulation

    Science.gov (United States)

    Golebiowski, Jérôme; Lamare, Véronique; Martins-Costa, Marilia T. C.; Millot, Claude; Ruiz-López, Manuel F.

    2001-10-01

    We report molecular dynamics simulations of calixarene-crown-ether complexes with alkali cations in water using hybrid quantum mechanics/molecular mechanics (QM/MM) potentials. The approach allows us, for the first time in this kind of systems, to make a detailed discussion on the role of electronic polarization. Such an effect had been omitted in previous studies of calixarene-alkali cation complexes, although it is known to be important in many host-guest systems. The macrocycle, calix[4]arene-bis-crown6 (BC6), is treated at the semiempirical AM1 level whereas solvent water molecules are treated using the TIP3P model. The alkali metal cations (Na + and Cs +) are described as classical point charges with a set of Lennard-Jones parameters developed in this work. The interaction energy is analysed in terms of strain, electrostatic, polarization and van der Waals contributions. The polarization component is shown to be substantial and may represent 20% of the total electrostatic energy. We show that instantaneous fluctuation of the net atomic charge on O atoms and aromatic rings are quite large. The structural results predicted by the AM1/TIP3P model are shown to agree reasonably well with X-ray data. Comparison with previous MM simulations using effective pairwise additive potentials is made. Some differences found in the case of the BC6/Na + system, namely for the solvation number, are discussed.

  15. Electronic excitations and metallization of dense solid hydrogen

    Science.gov (United States)

    Cohen, R. E.; Naumov, Ivan I.; Hemley, Russell J.

    2013-01-01

    Theoretical calculations and an assessment of recent experimental results for dense solid hydrogen lead to a unique scenario for the metallization of hydrogen under pressure. The existence of layered structures based on graphene sheets gives rise to an electronic structure related to unique features found in graphene that are well studied in the carbon phase. The honeycombed layered structure for hydrogen at high density, first predicted in molecular calculations, produces a complex optical response. The metallization of hydrogen is very different from that originally proposed via a phase transition to a close-packed monoatomic structure, and different from simple metallization recently used to interpret recent experimental data. These different mechanisms for metallization have very different experimental signatures. We show that the shift of the main visible absorption edge does not constrain the point of band gap closure, in contrast with recent claims. This conclusion is confirmed by measured optical spectra, including spectra obtained to low photon energies in the infrared region for phases III and IV of hydrogen. PMID:23904476

  16. Python framework for kinetic modeling of electronically excited reaction pathways

    Science.gov (United States)

    Verboncoeur, John; Parsey, Guy; Guclu, Yaman; Christlieb, Andrew

    2012-10-01

    The use of plasma energy to enhance and control the chemical reactions during combustion, a technology referred to as ``plasma assisted combustion'' (PAC), can result in a variety of beneficial effects: e.g. stable lean operation, pollution reduction, and wider range of p-T operating conditions. While experimental evidence abounds, theoretical understanding of PAC is at best incomplete, and numerical tools still lack in reliable predictive capabilities. In the context of a joint experimental-numerical effort at Michigan State University, we present here an open-source modular Python framework dedicated to the dynamic optimization of non-equilibrium PAC systems. Multiple sources of experimental reaction data, e.g. reaction rates, cross-sections and oscillator strengths, are used in order to quantify the effect of data uncertainty and limiting assumptions. A collisional-radiative model (CRM) is implemented to organize reactions by importance and as a potential means of measuring a non-Maxwellian electron energy distribution function (EEDF), when coupled to optical emission spectroscopy data. Finally, we explore scaling laws in PAC parameter space using a kinetic global model (KGM) accelerated with CRM optimized reaction sequences and sparse stiff integrators.

  17. Ground- and excited-state scattering potentials for the stopping of protons in an electron gas

    Science.gov (United States)

    Matias, F.; Fadanelli, R. C.; Grande, P. L.; Koval, N. E.; Díez Muiño, R.; Borisov, A. G.; Arista, N. R.; Schiwietz, G.

    2017-09-01

    The self-consistent electron-ion potential V(r) is calculated for H+ ions in an electron gas system as a function of the projectile energy to model the electronic stopping power for conduction-band electrons. The results show different self-consistent potentials at low projectile-energies, related to different degrees of excitation of the electron cloud surrounding the intruder ion. This behavior can explain the abrupt change of velocity dependent screening-length of the potential found by the use of the extended Friedel sum rule and the possible breakdown of the standard free electron gas model for the electronic stopping at low projectile energies. A dynamical interpolation of V(r) is proposed and used to calculate the stopping power for H+ interacting with the valence electrons of Al. The results are in good agreement with the TDDFT benchmark calculations as well as with experimental data.

  18. Resonant electron-impact excitation of vibrational modes in polyatomic molecules

    Science.gov (United States)

    Cartwright, David C.; Trajmar, Sandor

    1996-04-01

    Measured differential cross sections (DCSs) for electron-impact excitation of bending vibrational modes involving an odd number of vibrational quanta in 0953-4075/29/8/018/img5 by 4 eV incident energy electrons display a strong trend to zero for forward and backward scattering which is characteristic of `symmetry-forbidden' transitions. This DCS behaviour is postulated here to be produced by a Feshbach resonant mechanism involving a low-lying bent excited state of 0953-4075/29/8/018/img5. The model described here identifies three additional low-lying bent excited states of 0953-4075/29/8/018/img5 which could also be parent states for core-excited Feshbach resonances, one of which may play a role in dissociative attachment in this 3.5 - 5.0 eV energy region. The resonant vibrational excitation mechanism proposed here is also believed to be operative in other polyatomic molecules and could be investigated by performing selected electron energy-loss measurements within the lowest energy resonance regions of the molecules 0953-4075/29/8/018/img8 and 0953-4075/29/8/018/img9.

  19. Electron--impact resonant vibration excitation cross sections and rate coefficients for carbon monoxide

    CERN Document Server

    Laporta, V; Tennyson, J; Celiberto, R; 10.1088/0963-0252/21/4/045005

    2012-01-01

    Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2{\\Pi} shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of internuclear separation. The effects of nuclear motion are considered using a local complex potential model. Good agreement is obtained with available experimental data on excitation from the vibrational ground state. Excitation rates and cross sections are provided as a functions of the initial CO vibrational state for all ground state vibrational levels.

  20. Possible interaction between thermal electrons and vibrationally excited N2 in the lower E-region

    Directory of Open Access Journals (Sweden)

    K.-I. Oyama

    2011-03-01

    Full Text Available As one of the tasks to find the energy source(s of thermal electrons, which elevate(s electron temperature higher than neutral temperature in the lower ionosphere E-region, energy distribution function of thermal electron was measured with a sounding rocket at the heights of 93–131 km by the applying second harmonic method. The energy distribution function showed a clear hump at the energy of ~0.4 eV. In order to find the reason of the hump, we conducted laboratory experiment. We studied difference of the energy distribution functions of electrons in thermal energy range, which were measured with and without EUV radiation to plasma of N2/Ar and N2/O2 gas mixture respectively. For N2/Ar gas mixture plasma, the hump is not clearly identified in the energy distribution of thermal electrons. On the other hand for N2/O2 gas mixture, which contains vibrationally excited N2, a clear hump is found when irradiated by EUV. The laboratory experiment seems to suggest that the hump is produced as a result of interaction between vibrationally excited N2 and thermal electrons, and this interaction is the most probable heating source for the electrons of thermal energy range in the lower E-region. It is also suggested that energy distribution of the electrons in high energy part may not be Maxwellian, and DC probe measures the electrons which are non Maxwellian, and therefore "electron temperature" is calculated higher.

  1. Excitation of surface and volume plasmons in metal nanocluster by fast electrons

    CERN Document Server

    Gildenburg, V B; Pavlichenko, I A

    2015-01-01

    Surface and volume plasmons excited in a metal cluster by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk losses traditionally taken into account, the surface and radiative ones are also considered as the physical mechanisms responsible for the plasmon damping. The second and third mechanisms are found to be essential for the surface plasmons and depend very differently on the multipole mode order. The differential equations are obtained which describe the temporal evolution of every particular mode as that one of a linear oscillator excited by the given external force, and the electron energy loss spectra are calculated. The changes in spectrum shape with the impact parameter and with the electron passage time are analyzed and found to be in good enough agreement with the data of scanning transmission electron microscopy (STEM) experiments. It is shown that, in the general case, a pronounced contribution to the formation of th...

  2. Conformational analysis of acetamide in the ground and lowest excited electronic states

    Science.gov (United States)

    Tukachev, N. V.; Bataev, V. A.; Godunov, I. A.

    2017-05-01

    For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional potential energy surface (PES) sections by different large amplitude motions (LAM) coordinates were calculated by means of MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1, T1). As a result of electronic excitation, both CCON and CNH2 fragments become pyramidal. On 2D PES sections by torsion (CN) and inversion coordinates there are six minima forming three pairs of enantiomers. Using PES sections different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were estimated.

  3. Production and decay of chlorine ion excited species in an electron cyclotron resonance ion source plasma

    Energy Technology Data Exchange (ETDEWEB)

    Santos, J P; Martins, M C; Parente, F [Centro de Fisica Atomica, CFA, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Costa, A M; Marques, J P [Centro de Fisica Atomica, CFA, Departamento de Fisica, Faculdade de Ciencias, FCUL, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa (Portugal); Indelicato, P, E-mail: jps@fct.unl.pt [Laboratoire Kastler Brossel, Ecole Normale Superieure, CNRS, Universite P et M Curie-Paris 6, Case 74, 4 place Jussieu, 75252 Paris Cedex 05 (France)

    2011-06-15

    The most important processes for the creation of chlorine ion excited states from the ground configurations of Cl{sup 10+} to Cl{sup 15+} ions in an electron cyclotron resonance ion source, leading to the emission of K x-ray lines, were studied. Theoretical values for inner-shell excitation and ionization cross-sections, including double KL and triple KLL ionization, transition probabilities and energies for the de-excitation processes, were calculated in the framework of the multi-configuration Dirac-Fock method. With reasonable assumptions about the electron energy distribution, a theoretical K{alpha} x-ray spectrum was obtained, which was then compared with recent experimental data.

  4. Low-energy electronic excitations and band-gap renormalization in CuO

    Science.gov (United States)

    Rödl, Claudia; Ruotsalainen, Kari O.; Sottile, Francesco; Honkanen, Ari-Pekka; Ablett, James M.; Rueff, Jean-Pascal; Sirotti, Fausto; Verbeni, Roberto; Al-Zein, Ali; Reining, Lucia; Huotari, Simo

    2017-05-01

    Combining nonresonant inelastic x-ray scattering experiments with state-of-the-art ab initio many-body calculations, we investigate the electronic screening mechanisms in strongly correlated CuO in a large range of energy and momentum transfers. The excellent agreement between theory and experiment, including the low-energy charge excitations, allows us to use the calculated dynamical screening as a safe building block for many-body perturbation theory and to elucidate the crucial role played by d -d excitations in renormalizing the band gap of CuO. In this way we can dissect the contributions of different excitations to the electronic self-energy which is illuminating concerning both the general theory and this prototypical material.

  5. Excitation of surface modes by electron beam in semi-bounded quantum plasma

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed, B. F., E-mail: mohamedbahf@yahoo.co.uk [Plasma Physics Department, N.R.C., Atomic Energy Authority, Cairo (Egypt); Elbasha, N. M. [Physics Department, Faculty of Science, Ain-Shams University, Cairo (Egypt)

    2015-10-15

    The excitation of the TM surface modes due to the interaction of electron beam with a semi-bounded quantum magnetized plasma is investigated. The generated current and the perturbed densities of the electron beam and plasma are obtained. The wave equation that describes the excited fields has been solved to obtain the dispersion relation for these modes. It is found that the quantum effects play important role for frequencies less and bigger than plasma frequency such that the phase velocity of modes increases with increasing the quantum effects compared to the classical case. It has also been displayed that in the absence of external magnetic field, the surface modes appear in the all regions of the wavelength while they have been only excited for high wavenumber in the presence of the magnetic field. Besides, it has been shown that the dispersion curves of the modes depend essentially on the density ratio of beam and plasma.

  6. Current status of free radicals and electronically excited metastable species as high energy propellants

    Science.gov (United States)

    Rosen, G.

    1973-01-01

    A survey is presented of free radicals and electronically excited metastable species as high energy propellants for rocket engines. Nascent or atomic forms of diatomic gases are considered free radicals as well as the highly reactive diatomic triatomic molecules that posess unpaired electrons. Manufacturing and storage problems are described, and a review of current experimental work related to the manufacture of atomic hydrogen propellants is presented.

  7. Electron impact excitation collision strengths for neon-like Ni XIX ...

    Indian Academy of Sciences (India)

    Abstract. In a recent paper [Pramana – J. Phys. 64, 129 (2005)] results have been presented for electron impact excitation collision strengths for transitions among the fine- structure levels of the 2s22p6 and 2s22p53s configurations of Ni XIX. In this paper we demonstrate through an independent calculation with the ...

  8. Electron-energy-loss spectroscopy of plasmon excitations in concentric-shell fullerenes

    NARCIS (Netherlands)

    Henrard, L.; Malengreau, F.; Rudolf, P.; Hevesi, K.; Caudano, R.; Lambin, Ph.; Cabioc’h, Th.

    1999-01-01

    We report evidence for surface plasmon excitations in concentric-shell fullerenes. A film of these concentric-shell fullerenes with radii around 5–7 nm was produced by carbon bombardment of a silver polycrystalline target and measured by electron-energy-loss spectroscopy (EELS) in reflection

  9. Bibliography on electron collisions with molecules: rotational and vibrational excitations, 1980-2000

    Energy Technology Data Exchange (ETDEWEB)

    Itikawa, Yukikazu [Institute of Space and Astronautical Science, Sagamihara, Kanagawa (Japan)

    2001-04-01

    A list of papers reporting cross sections for electron-impact excitations of rotational and vibrational states of molecules is presented. The list includes both the theoretical and the experimental papers published in 1980-2000. An index by molecular species is provided at the end of the bibliography. (author)

  10. Vibrational excitation resulting from electron capture in LUMO of F 2 ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 1. Vibrational excitation resulting from electron capture in LUMO of F2 and HCl - A treatment using the time-dependent wave packet approach. Bhavesh K Shandilya Manabendra Sarma Satrajit Adhikari Manoj K Mishra. Volume 124 Issue 1 January 2012 ...

  11. HE2+-HE COLLISIONS - ONE-ELECTRON CAPTURE AND TARGET-ION EXCITATION

    NARCIS (Netherlands)

    FOLKERTS, HO; BLIEK, FW; MENG, L; OLSON, RE; MORGENSTERN, R; VONHELLERMANN, M; SUMMERS, HP; HOEKSTRA, R

    1994-01-01

    By means of photon emission spectroscopy we have studied state selective one-electron capture and target-ion excitation in collisions of He-2+ with He. The collision energy has been varied from 1 to 75 keV amu-1 Four-body classical trajectory Monte Carlo calculations have been performed in the

  12. Application of a grating coupler for surface plasmon polariton excitation in a photoemission electron microscopy experiment

    DEFF Research Database (Denmark)

    Leißner, Till; Jauernik, Stephan; Lemke, Christoph

    Surface plasmon polariton (SPP) excitation at a gold-vacuum interface via 800 nm light pulses mediated by a periodic array of gold ridges is probed at high lateral resolution by means of photoemission electron microscopy (PEEM). We directly monitor and quantify the coupling properties as a function...

  13. Laser excitation of 8-eV electronic states in Th{sup +}. A first pillar of the electronic bridge toward excitation of the Th-229 nucleus

    Energy Technology Data Exchange (ETDEWEB)

    Herrera-Sancho, Oscar-Andrey

    2012-11-23

    The possibility to realize a nuclear clock based on the optical magnetic dipole transition from the ground state to the low-energy isomeric state in the {sup 229}Th nucleus has motivated experiments and proposals toward highly accurate clocks with trapped ions and highly stable optical frequency standards with Th-doped solids. These systems hold great promise to open a field of research in the borderland between atomic and nuclear physics, which will enable highly sensitive tests of postulates from fundamental physics and also will allow us to coherently excite and control nuclear states, opening a wonderful and intriguing new field in physics. A major experimental obstacle that has to be overcome before any precision spectroscopy can be performed with this system is however the insufficient knowledge on the exact transition energy. The best experimental result so far is an indirect determination from {gamma}-spectroscopy with a relative uncertainty of about 6%. To facilitate the search for the nuclear transition within a wide uncertainty range around 8 eV, we investigate two-photon excitation in the dense electronic level structure of Th{sup +}, which enables the nuclear excitation via a resonantly enhanced inverse electronic bridge process. Experiments on one- and two-photon laser excitation of buffer gas cooled {sup 232}Th{sup +} ions in a radio-frequency ion trap are reported in this thesis. The strongest resonance line at 402 nm from the (6d{sup 2}7s)J=3/2 ground state to the (6d7s7p)J=5/2 state is driven as the first excitation step. Using nanosecond laser pulses in the 250-nm wavelength range for the second step of a two-photon excitation, we have observed seven previously unknown levels in the unexplored region of the electronic level structure around 8 eV. This investigation shows that the Th{sup +} ion seems to be well suited for the search of the isomer transition because both, theory and experimental results, agree on the density of strong transitions

  14. Photoelectron spectroscopy of hexachloroplatinate-nucleobase complexes: Nucleobase excited state decay observed via delayed electron emission

    Science.gov (United States)

    Sen, Ananya; Matthews, Edward M.; Hou, Gao-Lei; Wang, Xue-Bin; Dessent, Caroline E. H.

    2015-11-01

    We report low-temperature photoelectron spectra of isolated gas-phase complexes of the hexachloroplatinate dianion bound to the nucleobases uracil, thymine, cytosine, and adenine. The spectra display well-resolved, distinct peaks that are consistent with complexes where the hexachloroplatinate dianion is largely intact. Adiabatic electron detachment energies for the hexachloroplatinate-nucleobase complexes are measured as 2.26-2.36 eV. The magnitudes of the repulsive Coulomb barriers (RCBs) of the complexes are all ˜1.7 eV, values that are lower than the RCB of the uncomplexed PtCl62- dianion as a result of charge solvation by the nucleobases. In addition to the resolved spectral features, broad featureless bands indicative of delayed electron detachment are observed in the 193 nm photoelectron spectra of the four clusters. The 266 nm spectra of the PtCl62- ṡ thymine and PtCl62- ṡ adenine complexes also display very prominent delayed electron emission bands. These results mirror recent results on the related Pt(CN)42- ṡ nucleobase complexes [A. Sen et al., J. Phys. Chem. B 119, 11626 (2015)]. The observation of delayed electron emission bands in the PtCl62- ṡ nucleobase spectra obtained in this work, as for the previously studied Pt(CN)42- ṡ nucleobase complexes, is attributed to one-photon excitation of nucleobase-centred excited states that can effectively couple to the electron detachment continuum, producing strong electron detachment. Moreover, the selective, strong excitation of the delayed emission bands in the 266 nm spectra is linked to fundamental differences in the individual nucleobase photophysics at this excitation energy. This strongly supports our previous suggestion that the dianion within these clusters can be viewed as a "dynamic tag" which has the propensity to emit electrons when the attached nucleobase decays over a time scale long enough to allow autodetachment.

  15. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: vibrations and structure of its excited S(1)(π,π(*)) electronic state.

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J; Kim, Sunghwan; Laane, Jaan

    2014-01-21

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π(*)) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π(*)) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π(*)) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π(*)) excited state.

  16. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S{sub 1}(π,π{sup *}) electronic state

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hee Won; Ocola, Esther J.; Laane, Jaan, E-mail: laane@mail.chem.tamu.edu [Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, Maryland 20894 (United States)

    2014-01-21

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S{sub 1}(π,π{sup *}) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S{sub 0} and S{sub 1}(π,π{sup *}) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S{sub 0} and S{sub 1}(π,π{sup *}) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S{sub 1}(π,π{sup *}) excited state.

  17. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan

    2014-01-01

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state. PMID:25669377

  18. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan

    2014-01-01

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state.

  19. Rate coefficients for dissociative attachment and resonant electron-impact dissociation involving vibrationally excited O{sub 2} molecules

    Energy Technology Data Exchange (ETDEWEB)

    Laporta, V. [Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari, Italy and Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Celiberto, R. [Dipartimento di Ingegneria Civile, Ambientale, del Territorio, Edile e di Chimica, Politecnico di Bari, Italy and Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari (Italy); Tennyson, J. [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

    2014-12-09

    Rate coefficients for dissociative electron attachment and electron-impact dissociation processes, involving vibrationally excited molecular oxygen, are presented. Analytical fits of the calculated numerical data, useful in the applications, are also provided.

  20. Defect production and annihilation in metals through electronic excitation by energetic heavy ion bombardment

    Energy Technology Data Exchange (ETDEWEB)

    Iwase, Akihiro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1997-03-01

    Defect production, radiation annealing and defect recovery are studied in Ni and Cu irradiated with low-energy ({approx}1-MeV) and high-energy ({approx}100-MeV) ions. Irradiation of Ni with {approx}100-MeV ions causes an anomalous reduction, or even a complete disappearance of the stage-I recovery. This result shows that the energy transferred from excited electrons to lattice atoms through the electron-lattice interaction contributes to the annihilation of the stage-I interstitials. This effect is also observed in Ni as a large radiation annealing during 100-MeV heavy ion irradiation. On the other hand, in Cu thin foils, we find the defect production process strongly associated with electron excitation, where the defect production cross section is nearly proportional to S{sub e}{sup 2}. (author)

  1. Excitation of vibrational quanta in furfural by intermediate-energy electrons

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG (Brazil); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG (Brazil); Costa, R. F. da [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, 13083-859 São Paulo (Brazil); Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, 09210-580 São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); Lima, M. A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, 13083-859 São Paulo (Brazil); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); and others

    2015-12-14

    We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°–90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule.

  2. Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes.

    Science.gov (United States)

    Xie, Yu; Jiang, Shengshi; Zheng, Jie; Lan, Zhenggang

    2017-12-21

    Photoinduced excited-state electron and energy transfer processes are crucial in biological photoharvesting systems and organic photovoltaic devices. We discuss the construction of a diabatic vibronic Hamiltonian for the proper treatment of these processes involving the projection approach acting on both electronic wave functions and vibrational modes. In the electronic part, the wave function projection approach is used to construct the diabatic Hamiltonian in which both local excited states and charge-transfer states are included on the same footing. For the vibrational degrees of freedom, the vibronic couplings in the diabatic Hamiltonian are obtained in the basis of the pseudonormal modes localized on each monomer site by applying delocalized-to-localized mode projection. This systematic approach allows us to construct the vibronic diabatic Hamiltonian in molecular aggregates.

  3. Storage of Multiple Coherent Microwave Excitations in an Electron Spin Ensemble

    DEFF Research Database (Denmark)

    Wu, Hua; George, Richard E.; Wesenberg, Janus H.

    2010-01-01

    Strong coupling between a microwave photon and electron spins, which could enable a long-lived quantum memory element for superconducting qubits, is possible using a large ensemble of spins. This represents an inefficient use of resources unless multiple photons, or qubits, can be orthogonally...... stored and retrieved. Here we employ holographic techniques to realize a coherent memory using a pulsed magnetic field gradient and demonstrate the storage and retrieval of up to 100 weak 10 GHz coherent excitations in collective states of an electron spin ensemble. We further show that such collective...... excitations in the electron spin can then be stored in nuclear spin states, which offer coherence times in excess of seconds....

  4. Plasma-screening effects on the electron-impact excitation of hydrogenic ions in dense plasmas

    Science.gov (United States)

    Jung, Young-Dae

    1993-01-01

    Plasma-screening effects are investigated on electron-impact excitation of hydrogenic ions in dense plasmas. Scaled cross sections Z(exp 4) sigma for 1s yields 2s and 1s yields 2p are obtained for a Debye-Hueckel model of the screened Coulomb interaction. Ground and excited bound wave functions are modified in the screened Coulomb potential (Debye-Hueckel model) using the Ritz variation method. The resulting atomic wave functions and their eigenenergies agree well with the numerical and high-order perturbation theory calculations for the interesting domain of the Debye length not less than 10. The Born approximation is used to describe the continuum states of the projectile electron. Plasma screening effects on the atomic electrons cannot be neglected in the high-density cases. Including these effects, the cross sections are appreciably increased for 1s yields 2s transitions and decreased for 1s yields 2p transitions.

  5. A proposal for fs-electron microscopy experiments on high-energy excitations in solids.

    Science.gov (United States)

    Piazza, L; Musumeci, P; Luiten, O J; Carbone, Fabrizio

    2014-08-01

    Recent advances in ultrafast technology enable both the study and the control of materials properties thanks to the ability to record high temporal resolution movies of their transformations, or the ability to generate new states of matter by selecting ad hoc an excitation to drive the system out of equilibrium. The holy grail of this type of experiments is to combine a high tuneability of the excitation with a wide observation window. For example, this is achieved in multidimensional optical spectroscopy where the response to several excitation energies is monitored in a broad energy range by a large bandwidth optical pulse. In this article, the possibility to combine the chemical sensitivity of intense tuneable X-rays pulses from a free electron laser, with the wide range of observables available in an ultrafast transmission electron microscope is discussed. The requirements for such experiments are quantified via estimates based on state of the art experiments and simulations, and it is proposed that ultrafast electron imaging, diffraction and spectroscopy experiments can be performed in combination with a chemically selective X-ray excitation of materials. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

  6. Excitation of monochromatic and stable electron acoustic wave by two counter-propagating laser beams

    Science.gov (United States)

    Xiao, C. Z.; Liu, Z. J.; Zheng, C. Y.; He, X. T.

    2017-07-01

    The undamped electron acoustic wave is a newly-observed nonlinear electrostatic plasma wave and has potential applications in ion acceleration, laser amplification and diagnostics due to its unique frequency range. We propose to make the first attempt to excite a monochromatic and stable electron acoustic wave (EAW) by two counter-propagating laser beams. The matching conditions relevant to laser frequencies, plasma density, and electron thermal velocity are derived and the harmonic effects of the EAW are excluded. Single-beam instabilities, including stimulated Raman scattering and stimulated Brillouin scattering, on the excitation process are quantified by an interaction quantity, η =γ {τ }B, where γ is the growth rate of each instability and {τ }B is the characteristic time of the undamped EAW. The smaller the interaction quantity, the more successfully the monochromatic and stable EAW can be excited. Using one-dimensional Vlasov-Maxwell simulations, we excite EAW wave trains which are amplitude tunable, have a duration of thousands of laser periods, and are monochromatic and stable, by carefully controlling the parameters under the above conditions.

  7. Structure and conformational dynamics of molecules in the excited electronic states: theory and experiment

    Science.gov (United States)

    Godunov, I. A.; Bataev, V. A.; Maslov, D. V.; Yakovlev, N. N.

    2017-01-01

    The structure of conformational non-rigid molecules in the excited electronic states are investigated by joint theoretical and experimental methods. The theoretical part of work consist of two stages. In first stage the ab initio quantum-chemical calculations are carried out using high level methods. In second stage the vibrational problems of the various dimensions are solved by variational method for vibrations of large amplitude. In experimental part of work the vibronic spectra are investigated: gas-phase absorption and also, fluorescence excitation spectra of jet-cooled molecules. Some examples are considered.

  8. Threshold vibrational excitation of CO{sub 2} by slow electrons

    Energy Technology Data Exchange (ETDEWEB)

    Vanroose, Wim; Zhang, Zhiyong; McCurdy, C.W.; Rescigno, T.N.

    2003-07-08

    Threshold structures, reminiscent of those seen in the polar hydrogen halides, have recently been observed in the cross sections for electron impact excitation of certain vibrational levels of the non-polar CO2 molecule. These structures occur at energies outside the range where shape resonances dominate the dynamics. We propose a virtual state model that describes the multi-dimensional nuclear dynamics during the collision and explains quantitatively the selectivity observed in the excitation of the Fermi dyad, as well as the pattern of threshold peaks and oscillations seen in the upper levels of the higher polyads.

  9. Two photon states in alkali metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Leonardi, R.; Lipparini, E. (Trento Univ. (Italy). Dipartimento di Fisica Istituto Nazionale di Fisica Nucleare, Trento (Italy))

    1991-09-01

    We study the problem of two-photon absorption in alkali metal cluster: a) by using a sum rule approach for double dipole excitation operators to have some insight on the nature of the corresponding excited states b) by using a simple random phase approximation (RPA) model to develope an harmonic model for the excited states of the system which allows an explicit prediction for the probability to excite states in the vibrational band build on the surface plasma resonance. (orig.).

  10. Two photon states in alkali metal clusters

    Science.gov (United States)

    Leonardi, R.; Lipparini, E.

    1991-09-01

    We study the problem of two-photon absorption in alkali metal clusters: a) by using a sum rule approach for double dipole excitation operators to have some insight on the nature of the corresponding excited states; b) by using a simple random phase approximation [RPA] model to develope an harmonic model for the excited states of the system which allows an explicit prediction for the probability to excite states in the vibrational band build on the surface plasma resonance.

  11. An instant photo-excited electrons relaxation on the photo-degradation properties of TiO2-x films

    CSIR Research Space (South Africa)

    Nkosi, SS

    2014-11-01

    Full Text Available %. The prepared films were characterized by XRD, SEM and AFM.A connection between the photocatalytic degradation performance and photo-excited electron recovery/relaxation was observed. It was found that longer photo-excited electron recovery/relaxation leads...

  12. Directing the path of light-induced electron transfer at a molecular fork using vibrational excitation

    Science.gov (United States)

    Delor, Milan; Archer, Stuart A.; Keane, Theo; Meijer, Anthony J. H. M.; Sazanovich, Igor V.; Greetham, Gregory M.; Towrie, Michael; Weinstein, Julia A.

    2017-11-01

    Ultrafast electron transfer in condensed-phase molecular systems is often strongly coupled to intramolecular vibrations that can promote, suppress and direct electronic processes. Recent experiments exploring this phenomenon proved that light-induced electron transfer can be strongly modulated by vibrational excitation, suggesting a new avenue for active control over molecular function. Here, we achieve the first example of such explicit vibrational control through judicious design of a Pt(II)-acetylide charge-transfer donor-bridge-acceptor-bridge-donor 'fork' system: asymmetric 13C isotopic labelling of one of the two -C≡C- bridges makes the two parallel and otherwise identical donor→acceptor electron-transfer pathways structurally distinct, enabling independent vibrational perturbation of either. Applying an ultrafast UVpump(excitation)-IRpump(perturbation)-IRprobe(monitoring) pulse sequence, we show that the pathway that is vibrationally perturbed during UV-induced electron transfer is dramatically slowed down compared to its unperturbed counterpart. One can thus choose the dominant electron transfer pathway. The findings deliver a new opportunity for precise perturbative control of electronic energy propagation in molecular devices.

  13. Low-Energy Electron Impact Excitation of the (010) Bending Mode of CO2

    Science.gov (United States)

    Huo, Winifred M.; Langhoff, Stephen R. (Technical Monitor)

    1996-01-01

    Low-energy electron impact excitation of the fundamental modes of CO2 has been extensively studied, both experimentally and theoretically. Much attention has been paid to the virtual state feature in the the (100) mode excitation and the (sup 2)II(sub upsilon) resonance feature around 3.8 eV, which is observable in all three fundamental modes. For the excitation of the (010) mode away from the resonance region, the Born dipole approximation was generally considered adequate. The present study employs the Born dipole approximation to treat the long range interaction and the Schwinger multichannel method for the short range interaction. The roles of the two interaction potentials will be compared.

  14. Description of ground and excited electronic states by ensemble density functional method with extended active space

    Science.gov (United States)

    Filatov, Michael; Martínez, Todd J.; Kim, Kwang S.

    2017-08-01

    An extended variant of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, the REKS(4,4) method, designed to describe the ground electronic states of strongly multireference systems is modified to enable calculation of excited states within the time-independent variational formalism. The new method, the state-interaction state-averaged REKS(4,4), i.e., SI-SA-REKS(4,4), is capable of describing several excited states of a molecule involving double bond cleavage, polyradical character, or multiple chromophoric units. We demonstrate that the new method correctly describes the ground and the lowest singlet excited states of a molecule (ethylene) undergoing double bond cleavage. The applicability of the new method for excitonic states is illustrated with π stacked ethylene and tetracene dimers. We conclude that the new method can describe a wide range of multireference phenomena.

  15. Inelastic electron and Raman scattering from the collective excitations in quantum wires: Zero magnetic field

    Directory of Open Access Journals (Sweden)

    Manvir S. Kushwaha

    2013-04-01

    Full Text Available The nanofabrication technology has taught us that an m-dimensional confining potential imposed upon an n-dimensional electron gas paves the way to a quasi-(n-m-dimensional electron gas, with m ⩽ n and 1 ⩽ n, m ⩽ 3. This is the road to the (semiconducting quasi-n dimensional electron gas systems we have been happily traversing on now for almost two decades. Achieving quasi-one dimensional electron gas (Q-1DEG [or quantum wire(s for more practical purposes] led us to some mixed moments in this journey: while the reduced phase space for the scattering led us believe in the route to the faster electron devices, the proximity to the 1D systems left us in the dilemma of describing it as a Fermi liquid or as a Luttinger liquid. No one had ever suspected the potential of the former, but it took quite a while for some to convince the others on the latter. A realistic Q-1DEG system at the low temperatures is best describable as a Fermi liquid rather than as a Luttinger liquid. In the language of condensed matter physics, a critical scrutiny of Q-1DEG systems has provided us with a host of exotic (electronic, optical, and transport phenomena unseen in their higher- or lower-dimensional counterparts. This has motivated us to undertake a systematic investigation of the inelastic electron scattering (IES and the inelastic light scattering (ILS from the elementary electronic excitations in quantum wires. We begin with the Kubo's correlation functions to derive the generalized dielectric function, the inverse dielectric function, and the Dyson equation for the dynamic screened potential in the framework of Bohm-Pines’ random-phase approximation. These fundamental tools then lead us to develop methodically the theory of IES and ILS for the Q-1DEG systems. As an application of the general formal results, which know no bounds regarding the subband occupancy, we compute the density of states, the Fermi energy, the full excitation spectrum [comprised of

  16. Search for excited electrons in p pmacr collisions at s=1.96TeV

    Science.gov (United States)

    Abazov, V. M.; Abbott, B.; Abolins, M.; Acharya, B. S.; Adams, M.; Adams, T.; Aguilo, E.; Ahn, S. H.; Ahsan, M.; Alexeev, G. D.; Alkhazov, G.; Alton, A.; Alverson, G.; Alves, G. A.; Anastasoaie, M.; Ancu, L. S.; Andeen, T.; Anderson, S.; Andrieu, B.; Anzelc, M. S.; Arnoud, Y.; Arov, M.; Arthaud, M.; Askew, A.; Åsman, B.; Assis Jesus, A. C. S.; Atramentov, O.; Autermann, C.; Avila, C.; Ay, C.; Badaud, F.; Baden, A.; Bagby, L.; Baldin, B.; Bandurin, D. V.; Banerjee, S.; Banerjee, P.; Barberis, E.; Barfuss, A.-F.; Bargassa, P.; Baringer, P.; Barreto, J.; Bartlett, J. F.; Bassler, U.; Bauer, D.; Beale, S.; Bean, A.; Begalli, M.; Begel, M.; Belanger-Champagne, C.; Bellantoni, L.; Bellavance, A.; Benitez, J. A.; Beri, S. B.; Bernardi, G.; Bernhard, R.; Bertram, I.; Besançon, M.; Beuselinck, R.; Bezzubov, V. A.; Bhat, P. C.; Bhatnagar, V.; Biscarat, C.; Blazey, G.; Blekman, F.; Blessing, S.; Bloch, D.; Bloom, K.; Boehnlein, A.; Boline, D.; Bolton, T. A.; Borissov, G.; Bose, T.; Brandt, A.; Brock, R.; Brooijmans, G.; Bross, A.; Brown, D.; Buchanan, N. J.; Buchholz, D.; Buehler, M.; Buescher, V.; Bunichev, V.; Burdin, S.; Burke, S.; Burnett, T. H.; Buszello, C. P.; Butler, J. M.; Calfayan, P.; Calvet, S.; Cammin, J.; Carvalho, W.; Casey, B. C. K.; Cason, N. M.; Castilla-Valdez, H.; Chakrabarti, S.; Chakraborty, D.; Chan, K. M.; Chan, K.; Chandra, A.; Charles, F.; Cheu, E.; Chevallier, F.; Cho, D. K.; Choi, S.; Choudhary, B.; Christofek, L.; Christoudias, T.; Cihangir, S.; Claes, D.; Coadou, Y.; Cooke, M.; Cooper, W. E.; Corcoran, M.; Couderc, F.; Cousinou, M.-C.; Crépé-Renaudin, S.; Cutts, D.; Ćwiok, M.; da Motta, H.; Das, A.; Davies, G.; de, K.; de Jong, S. J.; de La Cruz-Burelo, E.; de Oliveira Martins, C.; Degenhardt, J. D.; Déliot, F.; Demarteau, M.; Demina, R.; Denisov, D.; Denisov, S. P.; Desai, S.; Diehl, H. T.; Diesburg, M.; Dominguez, A.; Dong, H.; Dudko, L. V.; Duflot, L.; Dugad, S. R.; Duggan, D.; Duperrin, A.; Dyer, J.; Dyshkant, A.; Eads, M.; Edmunds, D.; Ellison, J.; Elvira, V. D.; Enari, Y.; Eno, S.; Ermolov, P.; Evans, H.; Evdokimov, A.; Evdokimov, V. N.; Ferapontov, A. V.; Ferbel, T.; Fiedler, F.; Filthaut, F.; Fisher, W.; Fisk, H. E.; Ford, M.; Fortner, M.; Fox, H.; Fu, S.; Fuess, S.; Gadfort, T.; Galea, C. F.; Gallas, E.; Galyaev, E.; Garcia, C.; Garcia-Bellido, A.; Gavrilov, V.; Gay, P.; Geist, W.; Gelé, D.; Gerber, C. E.; Gershtein, Y.; Gillberg, D.; Ginther, G.; Gollub, N.; Gómez, B.; Goussiou, A.; Grannis, P. D.; Greenlee, H.; Greenwood, Z. D.; Gregores, E. M.; Grenier, G.; Gris, Ph.; Grivaz, J.-F.; Grohsjean, A.; Grünendahl, S.; Grünewald, M. W.; Guo, J.; Guo, F.; Gutierrez, P.; Gutierrez, G.; Haas, A.; Hadley, N. J.; Haefner, P.; Hagopian, S.; Haley, J.; Hall, I.; Hall, R. E.; Han, L.; Hansson, P.; Harder, K.; Harel, A.; Harrington, R.; Hauptman, J. M.; Hauser, R.; Hays, J.; Hebbeker, T.; Hedin, D.; Hegeman, J. G.; Heinmiller, J. M.; Heinson, A. P.; Heintz, U.; Hensel, C.; Herner, K.; Hesketh, G.; Hildreth, M. D.; Hirosky, R.; Hobbs, J. D.; Hoeneisen, B.; Hoeth, H.; Hohlfeld, M.; Hong, S. J.; Hossain, S.; Houben, P.; Hu, Y.; Hubacek, Z.; Hynek, V.; Iashvili, I.; Illingworth, R.; Ito, A. S.; Jabeen, S.; Jaffré, M.; Jain, S.; Jakobs, K.; Jarvis, C.; Jesik, R.; Johns, K.; Johnson, C.; Johnson, M.; Jonckheere, A.; Jonsson, P.; Juste, A.; Kajfasz, E.; Kalinin, A. M.; Kalk, J. R.; Kalk, J. M.; Kappler, S.; Karmanov, D.; Kasper, P. A.; Katsanos, I.; Kau, D.; Kaur, R.; Kaushik, V.; Kehoe, R.; Kermiche, S.; Khalatyan, N.; Khanov, A.; Kharchilava, A.; Kharzheev, Y. M.; Khatidze, D.; Kim, T. J.; Kirby, M. H.; Kirsch, M.; Klima, B.; Kohli, J. M.; Konrath, J.-P.; Korablev, V. M.; Kozelov, A. V.; Krop, D.; Kuhl, T.; Kumar, A.; Kunori, S.; Kupco, A.; Kurča, T.; Kvita, J.; Lacroix, F.; Lam, D.; Lammers, S.; Landsberg, G.; Lebrun, P.; Lee, W. M.; Leflat, A.; Lehner, F.; Lellouch, J.; Leveque, J.; Li, J.; Li, Q. Z.; Li, L.; Lietti, S. M.; Lima, J. G. R.; Lincoln, D.; Linnemann, J.; Lipaev, V. V.; Lipton, R.; Liu, Y.; Liu, Z.; Lobodenko, A.; Lokajicek, M.; Love, P.; Lubatti, H. J.; Luna, R.; Lyon, A. L.; Maciel, A. K. A.; Mackin, D.; Madaras, R. J.; Mättig, P.; Magass, C.; Magerkurth, A.; Mal, P. K.; Malbouisson, H. B.; Malik, S.; Malyshev, V. L.; Mao, H. S.; Maravin, Y.; Martin, B.; McCarthy, R.; Melnitchouk, A.; Mendoza, L.; Mercadante, P. G.; Merkin, M.; Merritt, K. W.; Meyer, J.; Meyer, A.; Millet, T.; Mitrevski, J.; Molina, J.; Mommsen, R. K.; Mondal, N. K.; Moore, R. W.; Moulik, T.; Muanza, G. S.; Mulders, M.; Mulhearn, M.; Mundal, O.; Mundim, L.; Nagy, E.; Naimuddin, M.; Narain, M.; Naumann, N. A.; Neal, H. A.; Negret, J. P.; Neustroev, P.; Nilsen, H.; Nogima, H.; Novaes, S. F.; Nunnemann, T.; O'Dell, V.; O'Neil, D. C.; Obrant, G.; Ochando, C.; Onoprienko, D.; Oshima, N.; Osta, J.; Otec, R.

    2008-05-01

    We present the results of a search for the production of an excited state of the electron, e*, in proton-antiproton collisions at s=1.96TeV. The data were collected with the D0 experiment at the Fermilab Tevatron Collider and correspond to an integrated luminosity of approximately 1fb-1. We search for e* in the process p pmacr →e*e, with the e* subsequently decaying to an electron plus photon. No excess above the standard model background is observed. Interpreting our data in the context of a model that describes e* production by four-fermion contact interactions and e* decay via electroweak processes, we set 95% C.L. upper limits on the production cross section ranging from 8.9 to 27 fb, depending on the mass of the excited electron. Choosing the scale for contact interactions to be Λ=1TeV, excited electron masses below 756 GeV are excluded at the 95% C.L.

  17. Electronic structures and population dynamics of excited states of xanthione and its derivatives

    Science.gov (United States)

    Fedunov, Roman G.; Rogozina, Marina V.; Khokhlova, Svetlana S.; Ivanov, Anatoly I.; Tikhomirov, Sergei A.; Bondarev, Stanislav L.; Raichenok, Tamara F.; Buganov, Oleg V.; Olkhovik, Vyacheslav K.; Vasilevskii, Dmitrii A.

    2017-09-01

    A new compound, 1,3-dimethoxy xanthione (DXT), has been synthesized and its absorption (stationary and transient) and luminescence spectra have been measured in n-hexane and compared with xanthione (XT) spectra. The pronounced broadening of xanthione vibronic absorption band related to the electronic transition to the second singlet excited state has been observed. Distinctions between the spectra of xanthione and its methoxy derivatives are discussed. Quantum chemical calculations of these compounds in the ground and excited electronic states have been accomplished to clarify the nature of electronic spectra changes due to modification of xanthione by methoxy groups. Appearance of a new absorption band of DXT caused by symmetry changes has been discussed. Calculations of the second excited state structure of xanthione and its methoxy derivatives confirm noticeable charge transfer (about 0.1 of the charge of an electron) from the methoxy group to thiocarbonyl group. Fitting of the transient spectra of XT and DXT has been fulfilled and the time constants of internal conversion S2 →S1 and intersystem crossing S1 →T1 have been determined. A considerable difference between the time constants of internal conversion S2 →S1 in XT and DXT is uncovered.

  18. Tracking the charge and spin dynamics of electronic excited states in inorganic complexes

    Science.gov (United States)

    Gaffney, Kelly

    2015-03-01

    Inorganic complexes have many advantageous properties for solar energy applications, including strong visible absorption and photocatalytic activity. Whether used as a photocatalyst or a photosensitizer, the lifetime of electronic excited states and the earth abundance of the molecular components represent a key property for solar energy applications. These dual needs have undermined the usefulness of many coordination compounds. Isoelectronic iron and ruthenium based complexes represent a clear example. Ru-polypyridal based molecules have been the workhorse of solar energy related research and dye sensitized solar cells for decades, but the replacement of low abundance Ru with Fe leads to million-fold reductions in metal to ligand charge transfer (MLCT) excited state lifetimes. Understanding the origin of this million-fold reduction in lifetime and how to control excited state relaxation in 3d-metal complexes motivates the work I will discuss. We have used the spin sensitivity of hard x-ray fluorescence spectroscopy and the intense femtosecond duration pulses generated by the LCLS x-ray laser to probe the spin dynamics in a series of electronically excited [Fe(CN)6-2N(2,2'-bipyridine)N]2 N - 4 complexes, with N = 1-3. These femtosecond resolution measurements demonstrate that modification of the solvent and ligand environment can lengthen the MLCT excited state lifetime by more than two orders of magnitude. They also verify the role of triplet ligand field excited states in the spin crossover dynamics from singlet to quintet spin configurations. Work supported by the AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy.

  19. The alkali metals: 200 years of surprises.

    Science.gov (United States)

    Dye, James L

    2015-03-13

    Alkali metal compounds have been known since antiquity. In 1807, Sir Humphry Davy surprised everyone by electrolytically preparing (and naming) potassium and sodium metals. In 1808, he noted their interaction with ammonia, which, 100 years later, was attributed to solvated electrons. After 1960, pulse radiolysis of nearly any solvent produced solvated electrons, which became one of the most studied species in chemistry. In 1968, alkali metal solutions in amines and ethers were shown to contain alkali metal anions in addition to solvated electrons. The advent of crown ethers and cryptands as complexants for alkali cations greatly enhanced alkali metal solubilities. This permitted us to prepare a crystalline salt of Na(-) in 1974, followed by 30 other alkalides with Na(-), K(-), Rb(-) and Cs(-) anions. This firmly established the -1 oxidation state of alkali metals. The synthesis of alkalides led to the crystallization of electrides, with trapped electrons as the anions. Electrides have a variety of electronic and magnetic properties, depending on the geometries and connectivities of the trapping sites. In 2009, the final surprise was the experimental demonstration that alkali metals under high pressure lose their metallic character as the electrons are localized in voids between the alkali cations to become high-pressure electrides! © 2015 The Author(s) Published by the Royal Society. All rights reserved.

  20. Discussion of the role of many-electron motions in multiphoton ionization and excitation

    Energy Technology Data Exchange (ETDEWEB)

    Boyer, K.; Jara, H.; Luk, T.S.; McIntyre, I.A.; McPherson, A.; Rosman, R.; Solem, J.C.; Rhodes, C.K. (Illinois Univ., Chicago, IL (United States). Lab. for Atomic, Molecular, and Radiation Physics); Szoeke, A. (Lawrence Livermore National Lab., CA (United States))

    1987-01-01

    The character of many-electron interactions in atoms is examined in relation to a possible role for these couplings in multiphoton processes. It is found that they provide a natural mechanism which can produce both (1) anomalously rapid rates of multiphoton ionization and (2) the direct production of electronically excited ionic species. Furthermore, it is determined that these two phenomena should be strongly correlated. On this basis, the experimental data concerning multiphoton ionization and the generation of fluorescence give evidence for a significant role for two-electron amplitudes in the heavy rare gases. For subpicosecond irradiation at 248 nm, the data indicate that the multi-electron processes become important above an intensity of [approximately] 10 [sup 14] W cm[sup [minus]2], particularly for xenon. The trend exhibited by these findings suggests that multi-electron processes will become increasingly prominent at intensities above [approximately] 10[sup 16] W cm[sup [minus]2].

  1. Discussion of the role of many-electron motions in multiphoton ionization and excitation

    Energy Technology Data Exchange (ETDEWEB)

    Boyer, K.; Jara, H.; Luk, T.S.; McIntyre, I.A.; McPherson, A.; Rosman, R.; Solem, J.C.; Rhodes, C.K. [Illinois Univ., Chicago, IL (United States). Lab. for Atomic, Molecular, and Radiation Physics; Szoeke, A. [Lawrence Livermore National Lab., CA (United States)

    1987-12-31

    The character of many-electron interactions in atoms is examined in relation to a possible role for these couplings in multiphoton processes. It is found that they provide a natural mechanism which can produce both (1) anomalously rapid rates of multiphoton ionization and (2) the direct production of electronically excited ionic species. Furthermore, it is determined that these two phenomena should be strongly correlated. On this basis, the experimental data concerning multiphoton ionization and the generation of fluorescence give evidence for a significant role for two-electron amplitudes in the heavy rare gases. For subpicosecond irradiation at 248 nm, the data indicate that the multi-electron processes become important above an intensity of {approximately} 10 {sup 14} W cm{sup {minus}2}, particularly for xenon. The trend exhibited by these findings suggests that multi-electron processes will become increasingly prominent at intensities above {approximately} 10{sup 16} W cm{sup {minus}2}.

  2. Analysis of Excitation and Ionization of Atoms and Molecules by Electron Impact

    CERN Document Server

    Chaudhry, Afzal

    2011-01-01

    Analysis of Excitation and Ionization of Atoms and Molecules by Electron Impact, by Afzal Chaudhry and Hans Kleinpoppen, describes in detail the measurements of the partial and total doubly differential cross sections for the multiple-ionization of rare gas atoms by electron impact. These measurements show, among other trends, the role of Auger transitions in the production of multiply ionized atoms in the region where the incident electron energy is sufficient to produce inner shell ionization. Other processes like Coster-Kronig transitions and shake off also contribute towards increasing the charge of the ions. As discussed in the book, an incident electron having energy of 6 keV, for example, in a collision with xenon atom can remove up to nine electrons! The measurements of doubly differential cross sections for the dissociative and non-dissociative ionization of hydrogen, sulfur dioxide and sulfur hexa fluoride molecular gases are also explored. The results of the measurements for the sulfur dioxide mole...

  3. Differential cross sections for ionization and excitation of laser-aligned atoms by electron impact

    Science.gov (United States)

    Murray, Andrew

    2012-06-01

    Differential cross section measurements will be presented for electron impact ionization and excitation of atoms prepared using high resolution continuous wave laser radiation. In the case of ionization, low energy coplanar asymmetric (e,2e) experiments were performed from laser excited Mg atoms that were aligned using radiation around 285nm. The atoms were subjected to linearly polarized radiation whose polarization vector was varied from in the plane to perpendicular to the scattering plane. Ionization measurements were then conducted from the laser-excited 3P state, and the differential cross section determined. By careful analysis of the laser pumping, these measurements were directly compared to those from the ground state. Such experiments provide valuable information on the ionization of aligned targets. In the second experiment to be described here, a resonant enhancement cavity has been placed around the interaction region and super-elastic scattering measurements have been carried out from laser-excited atoms inside the cavity. This new technique opens up many new targets for study, since the cavity increases the effective intensity of the laser radiation that is exciting the atoms by a factor of up to 50. As such, new ionization and excitation measurements are possible using deep UV radiation where the laser power is only a few mW. Results from calcium will be presented, and progress towards studies from silver, copper and gold will be discussed. We are also advancing this new technique to allow simultaneous excitation from the hyperfine levels of different targets (such as Rb), which will allow the method to be adopted in different fields, such as laser cooling and trapping.

  4. Inelastic low-energy collisions of electrons with HeH+: Rovibrational excitation and dissociative recombination

    Science.gov (United States)

    Čurík, Roman; Greene, Chris H.

    2017-08-01

    Inelastic low-energy (0-1 eV) collisions of electrons with HeH+ cations are treated theoretically, with a focus on the rovibrational excitation and dissociative recombination (DR) channels. In an application of ab initio multichannel quantum defect theory, the description of both processes is based on the Born-Oppenheimer quantum defects. The quantum defects were determined using the R-matrix approach in two different frames of reference: the center-of-charge and the center-of-mass frames. The results obtained in the two reference systems, after implementing the Fano-Jungen style rovibrational frame-transformation technique, show differences in the rate of convergence for these two different frames of reference. We find good agreement with the available theoretically predicted rotationally inelastic thermal rate coefficients. Our computed DR rate also agrees well with the available experimental results. Moreover, several computational experiments shed light on the role of rotational and vibrational excitations in the indirect DR mechanism that governs the low energy HeH+ dissociation process. While the rotational excitation is several orders of magnitude more probable process at the studied collision energies, the closed-channel resonances described by the high-n, rotationally excited neutral molecules of HeH contribute very little to the dissociation probability. But the situation is very different for resonances defined by the high-n, vibrationally excited HeH molecules, which are found to dissociate with approximately 90% probability.

  5. Electron transfer mechanism and photochemistry of ferrioxalate induced by excitation in the charge transfer band.

    Science.gov (United States)

    Chen, Jie; Zhang, Hua; Tomov, Ivan V; Rentzepis, Peter M

    2008-03-17

    The photoredox reaction of ferrioxalate after 266/267 nm excitation in the charge transfer band has been studied by means of ultrafast extended X-ray absorption fine structure (EXAFS) analysis, optical transient spectroscopy, and quantum chemistry calculations. The Fe-O bond length changes combined with the transient spectra and kinetics have been measured and in combination with ultrahigh frequency density functional theory (UHF/DFT) calculations are used to determine the photochemical mechanism for the Fe(III) to Fe(II) redox reaction. The present data and the results obtained with 266/267 nm excitations strongly suggest that the primary reaction is the dissociation of the Fe-O bond before intramolecular electron transfer occurs. Low quantum yield electron photodetachment from ferrioxalate has also been observed.

  6. Absolute differential cross sections for electron excitation of silver at small scattering angles

    Science.gov (United States)

    Tošić, S. D.; Pejčev, V.; Šević, D.; McEachran, R. P.; Stauffer, A. D.; Marinković, B. P.

    2012-05-01

    We present results of our experimental and theoretical investigations of the electron excitation of the ground 4d105s state of silver. Differential cross sections (DCSs) for the excitation of the first combined resonant 4d105p state (two fine-structure levels with total angular momentum J = 1/2 and 3/2 which cannot be distinguished in the present experiment) were measured at electron-impact energies (E0) of 10, 20, 40, 60, 80 and 100 eV and for a range of scattering angles (θ) from 3° up to 15°. Absolute DCSs were obtained by the normalization of relative differential cross sections to the optical oscillator strengths. The relativistic distorted wave (RDW) method was used to calculate DCSs and generalized oscillator strengths for each level separately and the combined results are compared with the measurements.

  7. On large amplitude motions of simplest amides in the ground and excited electronic states

    Science.gov (United States)

    Tukachev, N. V.; Bataev, V. A.; Godunov, I. A.

    2017-01-01

    For the formamide, acetamide, N-methylformamide and N-methylacetamide molecules in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states equilibrium geometry parameters, harmonic vibrational frequencies, barriers to conformational transitions and conformer energy differences were estimated by means of MP2, CCSD(T), CASSCF, CASPT2 and MRCI ab initio methods. One-, two- and three-dimensional potential energy surface (PES) sections corresponding to different large amplitude motions (LAM) were calculated by means of MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1,T1). For these molecules, in each excited electronic state six minima were found on 2D PES sections. Using PES sections, different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were determined.

  8. On large amplitude motions of simplest amides in the ground and excited electronic states

    Directory of Open Access Journals (Sweden)

    Tukachev N.V.

    2017-01-01

    Full Text Available For the formamide, acetamide, N-methylformamide and N-methylacetamide molecules in the ground (S0 and lowest excited singlet (S1 and triplet (T1 electronic states equilibrium geometry parameters, harmonic vibrational frequencies, barriers to conformational transitions and conformer energy differences were estimated by means of MP2, CCSD(T, CASSCF, CASPT2 and MRCI ab initio methods. One-, two- and three-dimensional potential energy surface (PES sections corresponding to different large amplitude motions (LAM were calculated by means of MP2/aug-cc-pVTZ (S0 and CASPT2/cc-pVTZ (S1,T1. For these molecules, in each excited electronic state six minima were found on 2D PES sections. Using PES sections, different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were determined.

  9. Imaging Magnetic Vortices Dynamics Using Lorentz Electron Microscopy with GHz Excitations

    Science.gov (United States)

    Zhu, Yimei

    2015-03-01

    Magnetic vortices in thin films are naturally formed spiral spin configurations with a core polarization pointing out of the film plane. They typically represent ground states with high structural and thermal stability as well as four different chirality-polarity combinations, offering great promise in the development of spin-based devices. For applications to spin oscillators, non-volatile memory and logic devices, the fundamental understanding and precise control of vortex excitations and dynamic switching behavior are essential. The compact dimensionality and fast spin dynamics set grand challenges for direct imaging technologies. Recently, we have developed a unique method to directly visualize the dynamic magnetic vortex motion using advanced Lorentz electron microscopy combined with GHz electronic excitations. It enables us to map the orbit of a magnetic vortex core in a permalloy square with Material Sciences and Engineering Division, under Contract No. DE-AC02-98CH10886.

  10. Electron impact excitation of the D states of Mg, Ca and Sr atoms ...

    Indian Academy of Sciences (India)

    decay of the atom from D → P and then P → S) is required [3,7–9]. ... for the excitation of helium from its ground 1S state to the 3 1D state at 40 eV. We ..... Further, we use for the projectile electron distorted wave function. FDW i(f) the following relativistic form of partial wave expansion: F± ch,µch (kch, r) = 1. (2π)3/2 ∑ κm.

  11. Cross Sections and Rate Coefficients for Vibrational Excitation of HeH+ Molecule by Electron Impact

    Directory of Open Access Journals (Sweden)

    Mehdi Ayouz

    2016-12-01

    Full Text Available Cross sections and thermally-averaged rate coefficients for vibration (de-excitation of HeH + by an electron impact are computed using a theoretical approach that combines the multi-channel quantum defect theory and the UK R-matrix code. Fitting formulas with a few numerical parameters are derived for the obtained rate coefficients. The interval of applicability of the formulas is from 40 to 10,000 K.

  12. Low-energy measurements of electron capture by multicharged ions from excited hydrogen atoms

    Energy Technology Data Exchange (ETDEWEB)

    Havener, C.C. (Oak Ridge National Laboratory, Oak Ridge, Tennesse 37831-6372 (United States)); Haque, M.A. (Alcorn State University, Lorman, Mississippi 39096 (United States)); Smith, A.C.H. (University College London, WC1E 6BT (United Kingdom)); Urbain, X. (Universite Catholique de Louvain, Chemin du Cyclotron 2, B-1348 Louvain-la-Neuve (Belgium)); Zeijlmans van Emmichoven, P.A. (Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6372 (United States) Joint Institute for Heavy Ion Research, Holifield Heavy Ion Research Facility, Oak Ridge, Tennessee 37831-6374 (United States))

    1993-06-05

    For very low collision energies electron capture from excited hydrogen by multicharged ions is characterized by enormous cross sections, the predicted maximum being comparable to the geometric size of the Rydberg atom. The ion-atom merged-beams technique is being used to study these collisions for the variety of charge states and the wide range of energies (0.1 to 1000 eV/amu) accessible to the apparatus. A neutral D beam containing a Rydberg atom population proportional to 1/n[sup 3] is produced by collisional electron detachment of 8 keV D[sup [minus

  13. Spin excitations and the electronic specific heat of URu2Si2

    DEFF Research Database (Denmark)

    Mason, T.E.; Buyers, W.J.L.

    1991-01-01

    and conduction electrons yields m*/m(b) almost-equal-to 7.7 for T T(N) which is sufficient to account for the difference between band-structure calculations and the measured electronic specific heat. In addition, inclusion of the temperature dependence of the spin...... excitations as T(N) is approached from below reproduces, qualitatively, the peak observed in the specific heat at T(N). The peak arises from a gap in the spin, not charge spectrum below T(N)....

  14. Monte Carlo calculation of collisions of directionally-incident electrons on highly excited hydrogen atoms

    Energy Technology Data Exchange (ETDEWEB)

    Kawakami, Kazuki; Fujimoto, Takasi [Kyoto Univ., Graduate School of Engineering, Kyoto (Japan)

    2001-10-01

    We treat classically the n-, l- and m{sub r}-changing transitions and ionization. Excitation cross sections against the final state energy continue smoothly to the 'ionization cross sections'. The steady state populations determined by elastic collisions among the degenerate states in the same n level show higher populations in the m{sub 1}=0 states, suggesting positive polarizations of Lyman lines emitted from plasmas having directional electrons. For ionization, the two outgoing electrons have large relative angles, suggesting reduced three body recombination rates for these plasmas. (author)

  15. The electronic structure of VO in its ground and electronically excited states: A combined matrix isolation and quantum chemical (MRCI) study

    Energy Technology Data Exchange (ETDEWEB)

    Hübner, Olaf; Hornung, Julius; Himmel, Hans-Jörg, E-mail: hans-jorg.himmel@aci.uni-heidelberg.de [Institut für Anorganische Chemie, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg (Germany)

    2015-07-14

    The electronic ground and excited states of the vanadium monoxide (VO) molecule were studied in detail. Electronic absorption spectra for the molecule isolated in Ne matrices complement the previous gas-phase spectra. A thorough quantum chemical (multi-reference configuration interaction) study essentially confirms the assignment and characterization of the electronic excitations observed for VO in the gas-phase and in Ne matrices and allows the clarification of open issues. It provides a complete overview over the electronically excited states up to about 3 eV of this archetypical compound.

  16. An experimental and theoretical investigation into the electronically excited states of para-benzoquinone

    Science.gov (United States)

    Jones, D. B.; Limão-Vieira, P.; Mendes, M.; Jones, N. C.; Hoffmann, S. V.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Blanco, F.; García, G.; Ingólfsson, O.; Lima, M. A. P.; Brunger, M. J.

    2017-05-01

    We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0-10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model-screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation.

  17. An experimental and theoretical investigation into the excited electronic states of phenol

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B.; Chiari, L. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Silva, G. B. da [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Departamento de Física, UFJF, Juiz de Fora, MG (Brazil); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Departamento de Física, UFJF, Juiz de Fora, MG (Brazil); Oliveira, E. M. de; Lima, M. A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil); Lopes, M. C. A. [Departamento de Física, UFJF, Juiz de Fora, MG (Brazil); Costa, R. F. da [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); and others

    2014-08-21

    We present experimental electron-energy loss spectra (EELS) that were measured at impact energies of 20 and 30 eV and at angles of 90° and 10°, respectively, with energy resolution ∼70 meV. EELS for 250 eV incident electron energy over a range of angles between 3° and 50° have also been measured at a moderate energy resolution (∼0.9 eV). The latter spectra were used to derive differential cross sections and generalised oscillator strengths (GOS) for the dipole-allowed electronic transitions, through normalization to data for elastic electron scattering from benzene. Theoretical calculations were performed using time-dependent density functional theory and single-excitation configuration interaction methods. These calculations were used to assign the experimentally measured spectra. Calculated optical oscillator strengths were also compared to those derived from the GOS data. This provides the first investigation of all singlet and triplet excited electronic states of phenol up to the first ionization potential.

  18. Differential cross sections for intermediate-energy electron scattering from α-tetrahydrofurfuryl alcohol: Excitation of electronic-states

    Energy Technology Data Exchange (ETDEWEB)

    Chiari, L.; Jones, D. B.; Thorn, P. A.; Pettifer, Z. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Silva, G. B. da [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Limão-Vieira, P. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Duflot, D. [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523, Université Lille, F-59655 Villeneuve d’Ascq Cedex (France); Hubin-Franskin, M.-J.; Delwiche, J. [Départment de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège 1 (Belgium); Blanco, F. [Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, Madrid E-28040 (Spain); García, G. [Instituto de Física Fundamental, CSIC, Madrid E-28006 (Spain); and others

    2014-07-14

    We report on measurements of differential cross sections (DCSs) for electron impact excitation of a series of Rydberg electronic-states in α-tetrahydrofurfuryl alcohol (THFA). The energy range of these experiments was 20–50 eV, while the scattered electron was detected in the 10°–90° angular range. There are currently no other experimental data or theoretical computations against which we can directly compare the present measured results. Nonetheless, we are able to compare our THFA DCSs with earlier cross section measurements for Rydberg-state electronic excitation for tetrahydrofuran, a similar cyclic ether, from Do et al. [J. Chem. Phys. 134, 144302 (2011)]. In addition, “rotationally averaged” elastic DCSs, calculated using our independent atom model with screened additivity rule correction approach are also reported. Those latter results give integral cross sections consistent with the optical theorem, and supercede those from the only previous study of Milosavljević et al. [Eur. Phys. J. D 40, 107 (2006)].

  19. Excitation of a global plasma mode by an intense electron beam in a dc discharge

    Science.gov (United States)

    Sydorenko, D.; Kaganovich, I. D.; Ventzek, P. L. G.; Chen, L.

    2018-01-01

    The interaction of an intense electron beam with a finite-length, inhomogeneous plasma is investigated numerically. The plasma density profile is maximal in the middle and decays towards the plasma edges. Two regimes of the two-stream instability are observed. In one regime, the frequency of the instability is the plasma frequency at the density maximum and plasma waves are excited in the middle of the plasma. In the other regime, the frequency of the instability matches the local plasma frequency near the edges of the plasma and the intense plasma oscillations occur near plasma boundaries. The latter regime appears sporadically and only for strong electron beam currents. This instability generates a copious amount of suprathermal electrons. The energy transfer to suprathermal electrons is the saturation mechanism of the instability.

  20. Probing electron-phonon excitations in molecular junctions by quantum interference.

    Science.gov (United States)

    Bessis, C; Della Rocca, M L; Barraud, C; Martin, P; Lacroix, J C; Markussen, T; Lafarge, P

    2016-02-11

    Electron-phonon coupling is a fundamental inelastic interaction in condensed matter and in molecules. Here we probe phonon excitations using quantum interference in electron transport occurring in short chains of anthraquinone based molecular junctions. By studying the dependence of molecular junction's conductance as a function of bias voltage and temperature, we show that inelastic scattering of electrons by phonons can be detected as features in conductance resulting from quenching of quantum interference. Our results are in agreement with density functional theory calculations and are well described by a generic two-site model in the framework of non-equilibrium Green's functions formalism. The importance of the observed inelastic contribution to the current opens up new ways for exploring coherent electron transport through molecular devices.

  1. The separation of vibrational coherence from ground- and excited-electronic states in P3HT film

    KAUST Repository

    Song, Yin

    2015-06-07

    © 2015 AIP Publishing LLC. Concurrence of the vibrational coherence and ultrafast electron transfer has been observed in polymer/fullerene blends. However, it is difficult to experimentally investigate the role that the excited-state vibrational coherence plays during the electron transfer process since vibrational coherence from the ground- and excited-electronic states is usually temporally and spectrally overlapped. Here, we performed 2-dimensional electronic spectroscopy (2D ES) measurements on poly(3-hexylthiophene) (P3HT) films. By Fourier transforming the whole 2D ES datasets (S (λ 1, T∼ 2, λ 3)) along the population time (T∼ 2) axis, we develop and propose a protocol capable of separating vibrational coherence from the ground- and excited-electronic states in 3D rephasing and nonrephasing beating maps (S (λ 1, ν∼ 2, λ 3)). We found that the vibrational coherence from pure excited electronic states appears at positive frequency (+ ν∼ 2) in the rephasing beating map and at negative frequency (- ν∼ 2) in the nonrephasing beating map. Furthermore, we also found that vibrational coherence from excited electronic state had a long dephasing time of 244 fs. The long-lived excited-state vibrational coherence indicates that coherence may be involved in the electron transfer process. Our findings not only shed light on the mechanism of ultrafast electron transfer in organic photovoltaics but also are beneficial for the study of the coherence effect on photoexcited dynamics in other systems.

  2. Pressure-induced emergence of unusually high-frequency transverse excitations in a liquid alkali metal: Evidence of two types of collective excitations contributing to the transverse dynamics at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Bryk, Taras [Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Street, UA-79011 Lviv (Ukraine); Lviv Polytechnic National University, 12 S. Bandera Street, UA-79013 Lviv (Ukraine); Ruocco, G. [Dipartimento di Fisica, Universita di Roma La Sapienza, 5 Piazzale Aldo Moro, I-00185 Roma (Italy); Center for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia, 295 Viale Regina Elena, I-00161 Roma (Italy); Scopigno, T. [Dipartimento di Fisica, Universita di Roma La Sapienza, 5 Piazzale Aldo Moro, I-00185 Roma (Italy); IPCF-CNR, c/o Universita di Roma La Sapienza, 5 Piazzale Aldo Moro, I-00185 Roma (Italy); Seitsonen, Ari P. [Département de Chimie, Université de Zurich, Winterthurerstrasse 190, CH-8057 Zürich (Switzerland); Département de Chimie, École Normale Supérieure, 24 rue Lhomond, F-75005 Paris (France)

    2015-09-14

    Unlike phonons in crystals, the collective excitations in liquids cannot be treated as propagation of harmonic displacements of atoms around stable local energy minima. The viscoelasticity of liquids, reflected in transition from the adiabatic to elastic high-frequency speed of sound and in absence of the long-wavelength transverse excitations, results in dispersions of longitudinal (L) and transverse (T) collective excitations essentially different from the typical phonon ones. Practically, nothing is known about the effect of high pressure on the dispersion of collective excitations in liquids, which causes strong changes in liquid structure. Here dispersions of L and T collective excitations in liquid Li in the range of pressures up to 186 GPa were studied by ab initio simulations. Two methodologies for dispersion calculations were used: direct estimation from the peak positions of the L/T current spectral functions and simulation-based calculations of wavenumber-dependent collective eigenmodes. It is found that at ambient pressure, the longitudinal and transverse dynamics are well separated, while at high pressures, the transverse current spectral functions, density of vibrational states, and dispersions of collective excitations yield evidence of two types of propagating modes that contribute strongly to transverse dynamics. Emergence of the unusually high-frequency transverse modes gives evidence of the breakdown of a regular viscoelastic theory of transverse dynamics, which is based on coupling of a single transverse propagating mode with shear relaxation. The explanation of the observed high-frequency shift above the viscoelastic value is given by the presence of another branch of collective excitations. With the pressure increasing, coupling between the two types of collective excitations is rationalized within a proposed extended viscoelastic model of transverse dynamics.

  3. Low-rank spectral expansions of two electron excitations for the acceleration of quantum chemistry calculations.

    Science.gov (United States)

    Schwerdtfeger, Christine A; Mazziotti, David A

    2012-12-28

    Treatment of two-electron excitations is a fundamental but computationally expensive part of ab initio calculations of many-electron correlation. In this paper we develop a low-rank spectral expansion of two-electron excitations for accelerated electronic-structure calculations. The spectral expansion differs from previous approaches by relying upon both (i) a sum of three expansions to increase the rank reduction of the tensor and (ii) a factorization of the tensor into geminal (rank-two) tensors rather than orbital (rank-one) tensors. We combine three spectral expansions from the three distinct forms of the two-electron reduced density matrix (2-RDM), (i) the two-particle (2)D, (ii) the two-hole (2)Q, and the (iii) particle-hole (2)G matrices, to produce a single spectral expansion with significantly accelerated convergence. While the resulting expansion is applicable to any quantum-chemistry calculation with two-particle excitation amplitudes, it is employed here in the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)]. The low-rank parametric 2-RDM method scales quartically with the basis-set size, but like its full-rank version it can capture multi-reference correlation effects that are difficult to treat efficiently by traditional single-reference wavefunction methods. Applications are made to computing potential energy curves of HF and triplet OH(+), equilibrium bond distances and frequencies, the HCN-HNC isomerization, and the energies of hydrocarbon chains. Computed 2-RDMs nearly satisfy necessary N-representability conditions. The low-rank spectral expansion has the potential to expand the applicability of the parametric 2-RDM method as well as other ab initio methods to large-scale molecular systems that are often only treatable by mean-field or density functional theories.

  4. Transient optical response of ultrafast nonequilibrium excited metals: effects of electron-electron contribution to collisional absorption.

    Science.gov (United States)

    Colombier, J P; Combis, P; Audouard, E; Stoian, R

    2008-03-01

    Approaching energy coupling in laser-irradiated metals, we point out the role of electron-electron collision as an efficient control factor for ultrafast optical absorption. The high degree of laser-induced electron-ion nonequilibrium drives a complex absorption pattern with consequences on the transient optical properties. Consequently, high electronic temperatures determine largely the collision frequency and establish a transition between absorptive regimes in solid and plasma phases. In particular, taking into account umklapp electron-electron collisions, we performed hydrodynamic simulations of the laser-matter interaction to calculate laser energy deposition during the electron-ion nonequilibrium stage and subsequent matter transformation phases. We observe strong correlations between optical and thermodynamic properties according to the experimental situations. A suitable connection between solid and plasma regimes is chosen in accordance with models that describe the behavior in extreme, asymptotic regimes. The proposed approach describes as well situations encountered in pump-probe types of experiments, where the state of matter is probed after initial excitation. Comparison with experimental measurements shows simulation results which are sufficiently accurate to interpret the observed material behavior. A numerical probe is proposed to analyze the transient optical properties of matter exposed to ultrashort pulsed laser irradiation at moderate and high intensities. Various thermodynamic states are assigned to the observed optical variation. Qualitative indications of the amount of energy coupled in the irradiated targets are obtained.

  5. Observation of Electronic Excitation Transfer Through Light Harvesting Complex II Using Two-Dimensional Electronic-Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, NHC; Gruenke, NL; Oliver, TAA; Ballottari, M; Bassi, R; Fleming, GR

    2016-10-05

    Light-harvesting complex II (LHCII) serves a central role in light harvesting for oxygenic photosynthesis and is arguably the most important photosynthetic antenna complex. In this article, we present two-dimensional electronic–vibrational (2DEV) spectra of LHCII isolated from spinach, demonstrating the possibility of using this technique to track the transfer of electronic excitation energy between specific pigments within the complex. We assign the spectral bands via comparison with the 2DEV spectra of the isolated chromophores, chlorophyll a and b, and present evidence that excitation energy between the pigments of the complex are observed in these spectra. Lastly, we analyze the essential components of the 2DEV spectra using singular value decomposition, which makes it possible to reveal the relaxation pathways within this complex.

  6. luminescence in coloured alkali halide crystals

    Indian Academy of Sciences (India)

    electron emission and luminescence associated with the plastic deformation of ionic crys- tals. Chandra [28,29] has reported the dependence of ML of coloured alkali halide crystals on different parameters. Several workers have reported that post-irradiation deformation causes deformation bleaching in coloured alkali ...

  7. Driving Force Dependence of Electron Transfer from Electronically Excited [Ir(COD)(μ-Me2pz)]2 to Photo-Acid Generators.

    Science.gov (United States)

    Sattler, Wesley; Rachford, Aaron A; LaBeaume, Paul J; Coley, Suzanne M; Thackeray, James W; Cameron, James F; Müller, Astrid M; Winkler, Jay R; Gray, Harry B

    2017-10-12

    We report the rates of electron transfer (ET) reactions of electronically excited [Ir(COD)(μ-Me2pz)]2 with onium salt photoacid generators (PAGs). The reduction potentials of the PAGs span a large electrochemical window that allows determination of the driving force dependence of the ET reactions. Rate constants of ET from electronically excited [Ir(COD)(μ-Me2pz)]2 to onium PAGs are determined by the reaction driving force until the diffusion limit in acetonitrile is reached.

  8. The MRSDCI/CIS study of excited electronic states of the SF 2 radical

    Science.gov (United States)

    Liu, Y.-J.; Huang, M.-B.; Zhou, X.; Yu, S.

    2001-09-01

    The vertical ( Tv) and adiabatic ( T0) excitation energies for singlet electronic excited states of the SF 2 radical have been calculated by using the multireference single and double excitation configuration interaction (MRSDCI) method and aug-cc-pVTZ basis sets augmented by Rydberg functions. The MRSDCI Tv calculations indicate that the X1A1, 1 1A2, 1 1B1, 2 1B1, 2 1A2, 2 1A1, 3 1B1, 4 1B1, 3 1A1, and 1 1B2 states are the 10 lowest-lying singlet states. Based on the MRSDCI//CIS T0 calculations (using CIS optimized geometries for excited states), the A, B, C, E, F, G, H, and I states of SF 2 are assigned to 1 1B1, 2 1B1, 3 1B1, 2 1A2, 2 1A1, 3 1A1, 4 1B1, and 1 1B2, respectively.

  9. A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

    Science.gov (United States)

    Li, Chenyang; Verma, Prakash; Hannon, Kevin P.; Evangelista, Francesco A.

    2017-08-01

    We propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree-Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

  10. Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules

    DEFF Research Database (Denmark)

    Hedegård, Erik Donovan

    2017-01-01

    considered the large collection of organic molecules whose excited states were investigated with a range of electronic structure methods by Thiel et al. As a by-product of our calculations of oscillator strengths, we also obtain electronic excitation energies, which enable us to compare the performance......We have in a series of recent papers investigated electronic excited states with a hybrid between a complete active space self-consistent field (CASSCF) wave function and density functional theory (DFT). This method has been dubbed the CAS short-range DFT method (CAS–srDFT). The previous papers...

  11. Ultrafast Control of the electronic phase of a manganite viamode-selective vibrational excitation

    Energy Technology Data Exchange (ETDEWEB)

    Rini, Matteo; Tobey, Ra' anan I.; Dean, Nicky; Tokura, Yoshinori; Schoenlein, Robert W.; Cavalleri, Andrea

    2007-05-01

    Controlling a phase of matter by coherently manipulatingspecific vibrational modes has long been an attractive (yet elusive) goalfor ultrafast science. Solids with strongly correlated electrons, inwhich even subtle crystallographic distortions can result in colossalchanges of the electronic and magnetic properties, could be directedbetween competing phases by such selective vibrational excitation. Inthis way, the dynamics of the electronic ground state of the systembecome accessible, and new insight into the underlying physics might begained. Here we report the ultrafast switching of the electronic phase ofa magnetoresistive manganite via direct excitation of a phonon mode at 71meV (17 THz). A prompt, five-order-of-magnitude drop in resistivity isobserved, associated with a non-equilibrium transition from the stableinsulating phase to a metastable metallic phase. In contrast withlight-induced, and current-driven phase transitions, the vibrationallydriven bandgap collapse observed here is not related to hot-carrierinjection and is uniquely attributed to a large-amplitude Mn-Odistortion. This corresponds to a perturbation of theperovskite-structure tolerance factor, which in turn controls theelectronic bandwidth via inter-site orbital overlap. Phase control bycoherent manipulation of selected metal--oxygen phonons should findextensive application in other complex solids--notably in copper oxidesuperconductors, in which the role of Cu-O vibrations on the electronicproperties is currently controversial.

  12. A new device for combined Coulomb excitation and isomeric conversion electron spectroscopy with fast fragmentation beams

    Energy Technology Data Exchange (ETDEWEB)

    Clement, E. [CEA Saclay, DSM/DAPNIA/SPhN, F-91191 Gif-sur-Yvette (France); GANIL, BP-5027, F-14076 Caen Cedex (France); Goergen, A. [CEA Saclay, DSM/DAPNIA/SPhN, F-91191 Gif-sur-Yvette (France)], E-mail: andreas.goergen@cea.fr; Korten, W. [CEA Saclay, DSM/DAPNIA/SPhN, F-91191 Gif-sur-Yvette (France); Buerger, A. [CEA Saclay, DSM/DAPNIA/SPhN, F-91191 Gif-sur-Yvette (France); Helmholtz-Institut fuer Strahlen- und Kernphysik, Universitaet Bonn, D-53115 Bonn (Germany); Chatillon, A.; Le Coz, Y.; Theisen, Ch. [CEA Saclay, DSM/DAPNIA/SPhN, F-91191 Gif-sur-Yvette (France); Zielinska, M. [CEA Saclay, DSM/DAPNIA/SPhN, F-91191 Gif-sur-Yvette (France); Heavy Ion Laboratory, Warsaw University, Warsaw PL-02097 (Poland); Blank, B. [CEN Bordeaux-Gradignan, Universite Bordeaux I-CNRS/IN2P3, F-33175 Gradignan Cedex (France); Davies, P.J.; Fox, S.P. [Department of Physics, University of York, York YO10 5DD (United Kingdom); Gerl, J. [Gesellschaft fuer Schwerionenforschung, D-64291 Darmstadt (Germany); Georgiev, G.; Grevy, S. [GANIL, BP-5027, F-14076 Caen Cedex (France); Iwanicki, J. [Heavy Ion Laboratory, Warsaw University, Warsaw PL-02097 (Poland); Jenkins, D.G.; Johnston-Theasby, F.; Joshi, P. [Department of Physics, University of York, York YO10 5DD (United Kingdom); Matea, I. [CEN Bordeaux-Gradignan, Universite Bordeaux I-CNRS/IN2P3, F-33175 Gradignan Cedex (France); Napiorkowski, P.J. [Heavy Ion Laboratory, Warsaw University, Warsaw PL-02097 (Poland)] (and others)

    2008-03-21

    A new setup has been designed to perform Coulomb excitation experiments with fragmentation beams at intermediate energy and to measure at the same time conversion electrons from isomeric states populated in the fragmentation reaction. The newly designed setup is described and experimental results from a first experiment are shown. Radioactive even-even nuclei in the mass region A{approx_equal}70 close to the N=Z line were Coulomb excited after fragmentation of an intense primary {sup 78}Kr beam and selection in flight with the LISE3 spectrometer at GANIL. The {gamma} rays emitted after Coulomb excitation were detected in an array of four large segmented HPGe clover detectors in a very close geometry. The scattered ions were identified in a stack of highly segmented annular silicon detectors combined with a time-of-flight measurement using beam tracking detectors. Conversion electrons from isomeric 0{sub 2}{sup +} states decaying via electric monopole transitions were detected in an array of segmented cooled silicon detectors surrounding a telescope of plastic scintillators. Reduced transitions probabilities B(E2;0{sub 1}{sup +}{yields}2{sub 1}{sup +}) were deduced for several stable and radioactive nuclei.

  13. Wave packet propagation study of the electron transfer in back-scattering of H sup - ions from alkali adsorbates on an Al surface

    CERN Document Server

    Sjakste, J; Gauyacq, J P

    2003-01-01

    The charge transfer between an H sup - ion and a free-electron metal surface with a single alkali adsorbate (Li and Cs) is studied with the wave packet propagation approach in the back-scattering geometry. Both the static problem for a fixed projectile-surface distance and the problem of charge transfer during a collision are considered. The three body (projectile-adsorbate-surface) aspect of the charge transfer process in this case results in an avoided crossing between the projectile and adsorbate-localized quasi-stationary states. We analyze and discuss the local effect of the adsorbate on the resonant charge transfer and the applicability of the rate equation approach.

  14. High mass-resolution electron-ion-ion coincidence measurements on core-excited organic molecules

    CERN Document Server

    Tokushima, T; Senba, Y; Yoshida, H; Hiraya, A

    2001-01-01

    Total electron-ion-ion coincidence measurements on core excited organic molecules have been carried out with high mass resolution by using multimode (reflectron/linear) time-of-flight mass analyzer. From the ion correlation spectra of core excited CH sub 3 OH and CD sub 3 OH, the reaction pathway to form H sub 3 sup + (D sub 3 sup +) is identified as the elimination of three H (D) atoms from the methyl group, not as the inter-group (-CH sub 3 and -OH) interactions. In a PEPIPICO spectrum of acetylacetone (CH sub 3 COCH sub 2 COCH sub 3) measured by using a reflectron TOF, correlations between ions up to mass number 70 with one-mass resolution was recorded.

  15. Resonance-enhanced electron-impact excitation of Cu-like gold

    Science.gov (United States)

    Xia, L.; Zhang, C. Y.; Si, R.; Guo, X. L.; Chen, Z. B.; Yan, J.; Li, S.; Chen, C. Y.; Wang, K.

    2017-09-01

    Employing the independent-process and isolated-resonance approximations using distorted-waves (IPIRDW), we have performed a series of calculations of the resonance-enhanced electron-impact excitations (EIE) among 27 singly excited levels from the n ≤ 6 configurations of Cu-like gold (Au, Z = 79). Resonance excitation (RE) contributions from both the n = 4 → 4 - 7 and n = 3 → 4 core excitations have been considered. Our results demonstrate that RE contributions are significant and enhance the effective collision strengths (ϒ) of certain excitations by up to an order of magnitude at low temperature (106.1 K), and are still important at relatively high temperature (107.5 K). Results from test calculations of the resonance-enhanced EIE processes among 16 levels from the n ≤ 5 configurations using both the Dirac R-matrix (DRM) and IPIRDW approaches agree very well with each other. This means that the close-coupling effects are not important for this ion, and thus warrants the reliability of present resonance-enhanced EIE data among the 27 levels. The results from the collisional-radiative model (CRM) show that, at 3000 eV, near where Cu-like Au is most abundant, RE contributions have important effects (up to 25%) on the density diagnostic line intensity ratios, which are sensitive near 1020 cm-3. The present work is the first EIE research including RE contributions for Cu-like Au. Our EIE data are more accurate than previous results due to our consideration of RE contributions, and the data should be helpful for modeling and diagnosing a variety of plasmas.

  16. Single-active-electron analysis of laser-polarization effects on atomic/molecular multiphoton excitation.

    Science.gov (United States)

    Kanno, Manabu; Inada, Nobuyoshi; Kono, Hirohiko

    2017-10-21

    We theoretically explore the effects of optical ellipticity on single-active-electron multiphoton excitation in atoms and (nearly) spherical molecules irradiated by intense polarized laser fields. This work was motivated by the experimental and theoretical studies of Hertel et al. [Phys. Rev. Lett. 102, 023003 (2009) and Phys. Rev. A 79, 053414 (2009)], who reported pronounced changes in the near-infrared-induced ion yields of xenon and C60 as a function of ellipticity (in particular, yield reduction for circular polarization) at low light intensities and derived a perturbative cross section formula to describe such polarization effects by assuming that the excited-state energies and radial transition electric dipole moments of the system are independent of the azimuthal quantum number l. First, by reformulating the N-photon absorption cross section of a single active electron, we prove that their assumptions reduce the network of optically allowed transition pathways into what we call the "Pascal triangle" consisting of (N + 1) (N + 2)/2 states only. Next, nonperturbative analytical and numerical solutions of the time-dependent Schrödinger equation for a simple model of two-photon excitation are presented not only in the low-intensity regime but also in the high-intensity regime. The results show that the determining factor of ellipticity-dependent multiphoton excitation probability is transition moment magnitudes and that the detailed energetic structure of the system also becomes important at high intensities. The experimentally observed flattening of the ion yields of xenon and C60 with increasing intensity can be explained without a saturation effect, which was previously deemed to be responsible for it. We also argue the applicability range of the cross section formula by Hertel et al. and the identity of the "doorway state" for ionization of C60.

  17. Single-active-electron analysis of laser-polarization effects on atomic/molecular multiphoton excitation

    Science.gov (United States)

    Kanno, Manabu; Inada, Nobuyoshi; Kono, Hirohiko

    2017-10-01

    We theoretically explore the effects of optical ellipticity on single-active-electron multiphoton excitation in atoms and (nearly) spherical molecules irradiated by intense polarized laser fields. This work was motivated by the experimental and theoretical studies of Hertel et al. [Phys. Rev. Lett. 102, 023003 (2009) and Phys. Rev. A 79, 053414 (2009)], who reported pronounced changes in the near-infrared-induced ion yields of xenon and C60 as a function of ellipticity (in particular, yield reduction for circular polarization) at low light intensities and derived a perturbative cross section formula to describe such polarization effects by assuming that the excited-state energies and radial transition electric dipole moments of the system are independent of the azimuthal quantum number l. First, by reformulating the N-photon absorption cross section of a single active electron, we prove that their assumptions reduce the network of optically allowed transition pathways into what we call the "Pascal triangle" consisting of (N + 1) (N + 2)/2 states only. Next, nonperturbative analytical and numerical solutions of the time-dependent Schrödinger equation for a simple model of two-photon excitation are presented not only in the low-intensity regime but also in the high-intensity regime. The results show that the determining factor of ellipticity-dependent multiphoton excitation probability is transition moment magnitudes and that the detailed energetic structure of the system also becomes important at high intensities. The experimentally observed flattening of the ion yields of xenon and C60 with increasing intensity can be explained without a saturation effect, which was previously deemed to be responsible for it. We also argue the applicability range of the cross section formula by Hertel et al. and the identity of the "doorway state" for ionization of C60.

  18. Femtosecond excitations in metallic nanostructures. From ultrafast light confinement to a local electron source

    Energy Technology Data Exchange (ETDEWEB)

    Ropers, C.

    2007-07-11

    This thesis contributes to the understanding of optical excitations in metallic nanostructures. In experiments on selected model structures, the dynamics of these excitations and their electromagnetic spatial modes are investigated with femtosecond temporal and nanometer spatial resolution, respectively. Angle- and time-resolved transmission experiments on metallic thin film gratings demonstrate the dominant role resonant surface plasmon polaritons (SPPs) play in the optical properties of such structures. The lifetimes of these excitations are determined, and it is shown that coherent couplings among SPP-resonances result in drastic lifetime modifications. Near the visible part of the spectrum, subradiant SPP lifetimes of up to 200 femtoseconds are observed, which is considerably longer than previously expected for these structures. The spatial SPP mode profiles are imaged using a custom-built near-field optical microscope. The experiments reveal a direct correlation between the spatial mode structure and the dynamics of different SPP resonances. Coupling-induced SPP band gaps are identified as splittings into symmetric and antisymmetric surface modes. These findings allow for an interpretation of the near-field optical image contrast in terms of the contributions of different vectorial components of the electromagnetic near-field. A selective imaging of different electric and magnetic field components is demonstrated for various types of near-field probes. Furthermore, the excitation of SPPs in periodic structures is employed in a novel type of near-field tip. The resonant excitation of SPPs in a nanofabricated grating on the shaft of a sharp metallic tip results in their concentration at the tip apex. The final part of the thesis highlights the importance of optical field enhancements for the local generation of nonlinear optical signals at the apex of sharp metallic tips. Specifically, the observation of intense multiphoton electron emission after femtosecond

  19. Selective excitation of a vibrational level within the electronic ground state of a polyatomic molecule with ultra pulses

    CSIR Research Space (South Africa)

    de Clercq, L

    2010-09-01

    Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible...

  20. Selective excitation of a vibrational level within the electronic ground state of a polyatomic molecule with ultra short pulses

    CSIR Research Space (South Africa)

    De Clercq, L

    2010-09-01

    Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible....

  1. Electronic excitation and deexcitation of atoms and molecules in nonequilibrium plasmas; Hiheiko plasma chu no denshi reiki ryushi hanno katei

    Energy Technology Data Exchange (ETDEWEB)

    Shimamori, H. [Fukui University of Technology, Fukui (Japan)

    1997-05-20

    Regarding excitation and deexcitation due to collision of electrons and deexcitation due to collision of baryons in nonequilibrium plasma, explanation is made about the general characteristics of the elementary processes involving their formation and disappearance and about the prediction of their sectional areas and velocity constants. As for the process of the formation of excited atoms and molecules by collision of electrons, it may be divided into the direct excitation in the ground state, excitation and light emission toward the resonance state, reexcitation and transformation of excited particles, recombination of electrons and positive atomic ions, and dissociation and recombination of electrons and positive molecular ions. As for the process of the disappearance of excited particles, there exist various courses it may follow, and it is quite complicated because it is dependent on the types of particles involved and the conditions the process proceeds under. Although the skeleton has been built of the theory of derivation of the sectional area of excitation due to collision of electrons and atoms/molecules, yet it is accurate enough only when applied to simple atomic/molecular systems, is far from satisfying in general, and is to be augmented by data from future experiments. 22 refs., 3 figs., 1 tab.

  2. Electron impact excitation cross sections and rates from the ground state of atomic calcium

    CERN Document Server

    Samson, A M

    2001-01-01

    New R-matrix calculations are presented for electron excitation of atomic calcium. The target state expansion includes 22 states: 4s sup 2 sup 1 S; 4snl sup 1 sup , sup 3 L, where nl is 3d, 4p, 5s, 5p, 4d and 4f; 3d4p sup 1 sup , sup 3 P,D,F; and 4p sup 2 sup 3 P, sup 1 D, sup 1 S terms. The calculation is in LS coupling, and configuration interaction involving 3p subshell correlation is included. Electron impact excitation cross sections from the 4s sup 2 ground state to the next 10 states are tabulated for low energies, and thermally averaged effective collision strengths are tabulated over a range of electron temperatures from 1000 to 10,000 K. Comparisons are made with previous cross sections calculations for the 4s sup 2 -4s4p sup 3 P deg. transition; excellent agreement is found with experimentally derived rates for 4s sup 2 -4s4p sup 1 P deg

  3. Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3

    OpenAIRE

    Moreira, Mario L.; Andrés Bort, Juan; Gracia Edo, Lourdes; Beltrán Flors, Armando; Montoro, Luciano A.; Varela, José A.; Longo, E.

    2013-01-01

    First-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet s** and triplet t** ) electronic states were built from zirconium displacement of 0.2 Å in {001} direction. Each ground and excited states were characterized by the correlation of their corresponding geometry with electronic structures and Raman vibrational frequencies which were ...

  4. Influence of matrix rigidity on the internal twisting of electronically excited thioflavin T in polymer nanostructures

    Science.gov (United States)

    Lee, Youmin; Kim, Yu Lim; Kim, Myung Hwa; Lee, Minyung

    2013-11-01

    Thioflavin T (ThT) exhibits an enormous increase in fluorescence intensity (or lifetime) upon binding to β-sheet rich protein aggregates. In this letter, we measured the fluorescence lifetimes of ThT in poly (ethylene oxide) (PEO) and poly (acrylic acid) (PAA) polymer films and nanofibers and observed that the excited-state motion of ThT is slowed down as the mechanical rigidity of medium increases. Using ThT as a rigidity sensor, we first demonstrate that the fluorescence lifetime imaging microscopy (FLIM) can easily distinguish the PEO and PAA nanofiber structures, which were not discernable by electron microscopy.

  5. Threshold-energy region in the electron-excitation cross sections of the sodium resonant transition

    Energy Technology Data Exchange (ETDEWEB)

    Ying, C.H.; Perales, F.; Vuskovic, L.; Bederson, B. (Physics Department, New York University, New York, New York 10003 (United States))

    1993-08-01

    We present measurements of absolute excitation differential cross sections for electron scattering by ground-state sodium in the 3[ital P] manifold at 2.3, 2.4, 2.5, 2.6, 3.0, 3.3, and 3.7 eV in the angular range 1[degree] to 60[degree]. No calibration or normalization procedures are involved. Comparisons with computational results of the close-coupling approximation and experimentally obtained [Delta][ital M][sub [ital s

  6. Electron-Impact Excitation Cross Sections for Modeling Non-Equilibrium Gas

    Science.gov (United States)

    Huo, Winifred M.; Liu, Yen; Panesi, Marco; Munafo, Alessandro; Wray, Alan; Carbon, Duane F.

    2015-01-01

    In order to provide a database for modeling hypersonic entry in a partially ionized gas under non-equilibrium, the electron-impact excitation cross sections of atoms have been calculated using perturbation theory. The energy levels covered in the calculation are retrieved from the level list in the HyperRad code. The downstream flow-field is determined by solving a set of continuity equations for each component. The individual structure of each energy level is included. These equations are then complemented by the Euler system of equations. Finally, the radiation field is modeled by solving the radiative transfer equation.

  7. Fluorescence excited in a thunderstorm atmosphere by relativistic runaway electron avalanches

    Science.gov (United States)

    Babich, L. P.; Bochkov, E. I.

    2017-05-01

    The spectrum and spatiotemporal evolution of the fluorescence of an atmospheric discharge developing in the regime of relativistic runaway electron avalanche (RREA) generation have been calculated without involving the relativistic feedback. The discharges generating narrow bipolar pulses, along with the discharges responsible for terrestrial gamma-ray flashes, are shown to be relatively dark. Nevertheless, the fluorescence excited by a discharge involving RREAs can be recorded with cameras used to record high-altitude optical phenomena. A possible connection between a certain class of optical phenomena observed at the tops of thunderclouds and RREA emission is pointed out.

  8. Lower Band Cascade of Whistler Waves Excited by Anisotropic Hot Electrons: One-Dimensional PIC Simulations

    Science.gov (United States)

    Chen, Huayue; Gao, Xinliang; Lu, Quanming; Ke, Yangguang; Wang, Shui

    2017-10-01

    Based on Time History of Events and Macroscale Interactions during Substorms waveform data, Gao, Lu, et al. (2016) have reported two special multiband chorus events, where upper band waves are located at harmonics of lower band waves. And they proposed a new generation mechanism to explain this multiband chorus wave, named as lower band cascade. With a 1-D particle-in-cell (PIC) simulation model, we have investigated the lower band cascade of whistler waves excited by anisotropic hot electrons. During each simulation, lower band whistler mode waves are firstly excited by the anisotropy of hot electrons. Later, upper band harmonic waves are generated through the nonlinear coupling between the electromagnetic and electrostatic components of lower band waves, which supports the scenario of lower band cascade. Moreover, the peak wave number (or frequency) of lower band waves will continuously drift to smaller values due to the decline of the anisotropy of hot electrons. While the peak wave number of upper band harmonic waves will be kept nearly unchanged, but their amplitude continues to decrease after their saturation. We further find that the magnetic amplitude of upper band harmonic waves tends to increase with the increase of the wave normal angle of lower band waves or the anisotropy of hot electrons. Besides, the amplitude ratio between upper band and lower band waves is positively correlated with the wave normal angle of lower band waves but is anticorrelated with the anisotropy of hot electrons. Our study has provided a more comprehensive understanding of the lower band cascade of whistler waves.

  9. Thermally stimulated processes in Li and Cu doped alkali fluorides irradiated with electron beams of ultra-high dose

    Science.gov (United States)

    Mamytbekov, Zh K.; Tcherepanov, A. N.; Slesarev, A. I.; Kidibaev, M. M.; Shi, Q.; Ivanovskikh, K. V.; Ivanov, V. Yu; Egamberdieva, A. A.; Shulgin, B. V.

    2017-05-01

    The thermally stimulated luminescence (TSL) and exoemission (TSE) in Li and Cu doped NaF and LiF single crystals irradiated with electron high energy electron beams of (10 MeV, doses 0.75 and 2 MGy) have been investigated. The results obtained reveal important properties that suggest that the crystals have a sufficient radiation stability and sensitivity for high energy electron beams and are promising for application as high-dose detectors of electron radiation.

  10. Effect of collective response on electron capture and excitation in collisions of highly charged ions with fullerenes.

    Science.gov (United States)

    Kadhane, U; Misra, D; Singh, Y P; Tribedi, Lokesh C

    2003-03-07

    Projectile deexcitation Lyman x-ray emission following electron capture and K excitation has been studied in collisions of bare and Li-like sulphur ions (of energy 110 MeV) with fullerenes (C(60)/C(70)) and different gaseous targets. The intensity ratios of different Lyman x-ray lines in collisions with fullerenes are found to be substantially lower than those for the gas targets, both for capture and excitation. This has been explained in terms of a model based on "solidlike" effect, namely, wakefield induced stark mixing of the excited states populated via electron capture or K excitation: a collective phenomenon of plasmon excitation in the fullerenes under the influence of heavy, highly charged ions.

  11. Dissociative electron attachment and vibrational excitation of CF{sub 3}Cl: Effect of two vibrational modes revisited

    Energy Technology Data Exchange (ETDEWEB)

    Tarana, Michal [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); JILA, University of Colorado and NIST, Boulder, Colorado 80309-0440 (United States); Houfek, Karel; Horacek, Jiri [Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University in Prague, V Holesovickach 2, Prague (Czech Republic); Fabrikant, Ilya I. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); Department of Physics and Astronomy, Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

    2011-11-15

    We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF{sub 3}Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric stretch coordinate and the CF{sub 3} symmetric deformation (umbrella) coordinate. The complex potential energy surfaces are calculated using the ab initio R-matrix method. The results for dissociative attachment and vibrational excitation of the umbrella mode agree quite well with experiment whereas the cross section for excitation of the C-Cl symmetric stretch vibrations is about a factor-of-three too low in comparison with experimental data.

  12. Electronic excitation effects in ion-irradiated high-T{sub c} superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Ishikawa, N.; Chimi, Y.; Iwase, A. [Japan Atomic Energy Res. Inst., Tokai, Ibaraki (Japan). Adv. Sci. Res. Center; Maeta, H. [Department of Materials Science and Engineering, Japan Atomic Energy Research Institute, Tokai-mura, Ibaraki-ken 319-11 (Japan); Tsuru, K. [Device Physics Research Laboratory, NTT Basic Research Laboratories, Tokai-mura, Ibaraki-ken 319-11 (Japan); Michikami, O. [Faculty of Engineering, Iwate University, Morioka-shi, Iwate-ken 020 (Japan); Kambara, T.; Awaya, Y. [Atomic Physics Laboratory, The Institute of Physical and Chemical Research (RIKEN), Wako-shi, Saitama-ken 351-01 (Japan); Mitamura, T.; Terasawa, M. [Faculty of Engineering, Himeji Institute of Technology, Himeji-shi, Hyogo-ken 671-22 (Japan)

    1998-02-01

    We have measured the fluence dependence of the c-axis lattice parameter in EuBa{sub 2}Cu{sub 3}O{sub y} (EBCO) irradiated with various ions from He to Au over the wide energy range from 0.85 MeV to 3.80 GeV. We have observed a linear increase of the c-axis lattice parameter with increasing fluence for all irradiations. The slope of c-axis lattice parameter against fluence, which corresponds to the defect production rate, is separated into two contributions; the effect via elastic displacement and the effect via electronic excitation. The former contribution exhibits a linear increase against the nuclear stopping power, S{sub n}. The latter contribution is scaled by the primary ionization rate, dJ/dx, rather than by the electronic stopping power, S{sub e}, and is nearly proportional to (dJ/dx){sup 4}. (orig.) 18 refs.

  13. Elastic scattering and vibrational excitation for electron impact on para-benzoquinone

    Science.gov (United States)

    Jones, D. B.; Blanco, F.; García, G.; da Costa, R. F.; Kossoski, F.; Varella, M. T. do N.; Bettega, M. H. F.; Lima, M. A. P.; White, R. D.; Brunger, M. J.

    2017-12-01

    We report on theoretical elastic and experimental vibrational-excitation differential cross sections (DCSs) for electron scattering from para-benzoquinone (C6H4O2), in the intermediate energy range 15-50 eV. The calculations were conducted with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that also now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at the static-exchange-plus-polarisation (Nopench-SEP) level was used to calculate the scattering amplitudes using a channel coupling scheme that ranges from 1ch-SE up to the 89ch-SEP level of approximation. We found that in going from the 38ch-SEP to the 89ch-SEP, at all energies considered here, the elastic DCSs did not change significantly in terms of both their shapes and magnitudes. This is a good indication that our SMCPP 89ch-SEP elastic DCSs are converged with respect to the multichannel coupling effect for the investigated intermediate energies. While agreement between our IAM-SCAR+I and SMCPP 89ch-SEP computations improves as the incident electron energy increases from 15 eV, overall the level of accord is only marginal. This is particularly true at middle scattering angles, suggesting that our SCAR and interference corrections are failing somewhat for this molecule below 50 eV. We also report experimental DCS results, using a crossed-beam apparatus, for excitation of some of the unresolved ("hybrid") vibrational quanta (bands I-III) of para-benzoquinone. Those data were derived from electron energy loss spectra that were measured over a scattered electron angular range of 10°-90° and put on an absolute scale using our elastic SMCPP 89ch-SEP DCS results. The energy resolution of our measurements was ˜80 meV, which is why, at least in part, the observed vibrational features were only partially resolved. To

  14. Role of two-electron processes in the excitation-ionization of lithium atoms by fast ion impact

    CERN Document Server

    Kirchner, T; Gulyás, L

    2015-01-01

    We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \\textit{et al.}, Phys. Rev. Lett. \\textbf{109}, 113202 (2012)]. Starting from an independent-electron model based on determinantal wave functions and using single-electron basis generator method and continuum distorted-wave with eikonal initial-state calculations we show that pure single ionization of a lithium $K$-shell electron is too weak a process to explain the measured single differential cross section. Rather, our analysis suggests that two-electron excitation-ionization processes occur and have to be taken into account when comparing with the data. Good agreement is obtained only if we replace the independent-electron calculation by an independent-event model for one of the excitation-ionization processes and also take a shake-off process into account.

  15. Spectromicroscopy of Polymers: Comparison of Radiation Damage with Electron and Photon Core Excitation Spectroscopy Techniques

    Science.gov (United States)

    Ade, H.; Smith, A. P.; Rightor, E. G.; Hitchcock, A. P.; Urquhart, S.; Leapman, R.

    1997-03-01

    Core excitation microspectroscopy has become a powerful tool for the characterization of polymeric materials due to its sensitivity to chemical functionality. However, the excitations utilized in electron energy loss spectroscopy performed in a scanning transmission electron microscope (TEM-EELS) and near edge x-ray absorption fine structure (NEXAFS) spectroscopy can introduce radiation damage and chemically modify the sample. In order to understand the radiation damage associated with TEM-EELS and NEXAFS spectroscopy we have studied the radiation damage of the common polymer poly(ethylene terephthalate) (PET) as exhibited by changes in the acquired C K-edge excitation spectra. By fitting gaussian functions to the spectral intensity changes as a function of dose, we have determined the critical radiation dose of PET for both NEXAFS spectroscopy and TEM-EELS under typical operating conditions. This critical radiation dose for TEM-EELS is found to be 1.7 ± 0.2 x 10^8 grey (1.7 ± 0.2 x 10^4 Mrad) compared to a critical radiation dose for NEXAFS spectroscopy of 1.4 ± 0.7 x 10^9 grey (1.4 ± 0.7 x 10^5 Mrad). By considering the G factors of the two techniques and the critical radiation dose, a rule of thumb was derived that indicates that with typical present operating conditions, NEXAFS spectroscopy can analyze areas 500 times smaller than TEM-EELS given the same amount of radiation damage. Work supported by: NSF Young Investigator Award (DMR-9458060) and Dow Chemical

  16. The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tully, John C. [Yale Univ., New Haven, CT (United States)

    2017-06-10

    Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opens up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.

  17. Photo-excited hot carrier dynamics in hydrogenated amorphous silicon imaged by 4D electron microscopy

    Science.gov (United States)

    Liao, Bolin; Najafi, Ebrahim; Li, Heng; Minnich, Austin J.; Zewail, Ahmed H.

    2017-09-01

    Charge carrier dynamics in amorphous semiconductors has been a topic of intense research that has been propelled by modern applications in thin-film solar cells, transistors and optical sensors. Charge transport in these materials differs fundamentally from that in crystalline semiconductors owing to the lack of long-range order and high defect density. Despite the existence of well-established experimental techniques such as photoconductivity time-of-flight and ultrafast optical measurements, many aspects of the dynamics of photo-excited charge carriers in amorphous semiconductors remain poorly understood. Here, we demonstrate direct imaging of carrier dynamics in space and time after photo-excitation in hydrogenated amorphous silicon (a-Si:H) by scanning ultrafast electron microscopy (SUEM). We observe an unexpected regime of fast diffusion immediately after photoexcitation, together with spontaneous electron-hole separation and charge trapping induced by the atomic disorder. Our findings demonstrate the rich dynamics of hot carrier transport in amorphous semiconductors that can be revealed by direct imaging based on SUEM.

  18. Electron Impact Excitation and Dielectronic Recombination of Highly Charged Tungsten Ions

    Directory of Open Access Journals (Sweden)

    Zhongwen Wu

    2015-11-01

    Full Text Available Electron impact excitation (EIE and dielectronic recombination (DR of tungsten ions are basic atomic processes in nuclear fusion plasmas of the International Thermonuclear Experimental Reactor (ITER tokamak. Detailed investigation of such processes is essential for modeling and diagnosing future fusion experiments performed on the ITER. In the present work, we studied total and partial electron-impact excitation (EIE and DR cross-sections of highly charged tungsten ions by using the multiconfiguration Dirac–Fock method. The degrees of linear polarization of the subsequent X-ray emissions from unequally-populated magnetic sub-levels of these ions were estimated. It is found that the degrees of linear polarization of the same transition lines, but populated respectively by the EIE and DR processes, are very different, which makes diagnosis of the formation mechanism of X-ray emissions possible. In addition, with the help of the flexible atomic code on the basis of the relativistic configuration interaction method, DR rate coefficients of highly charged W37+ to W46+ ions are also studied, because of the importance in the ionization equilibrium of tungsten plasmas under running conditions of the ITER.

  19. Milk-alkali syndrome

    Science.gov (United States)

    Calcium-alkali syndrome; Cope syndrome; Burnett syndrome; Hypercalcemia; Calcium metabolism disorder ... Milk-alkali syndrome is almost always caused by taking too many calcium supplements, usually in the form of calcium carbonate. Calcium ...

  20. Electron current extraction from radio frequency excited micro-dielectric barrier discharges

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jun-Chieh; Kushner, Mark J. [Electrical Engineering and Computer Science Department, University of Michigan, 1301 Beal Ave., Ann Arbor, Michigan 48109 (United States); Leoni, Napoleon; Birecki, Henryk; Gila, Omer [Hewlett Packard Research Labs, Palo Alto, California 94304 (United States)

    2013-01-21

    Micro dielectric barrier discharges (mDBDs) consist of micro-plasma devices (10-100 {mu}m diameter) in which the electrodes are fully or partially covered by dielectrics, and often operate at atmospheric pressure driven with radio frequency (rf) waveforms. In certain applications, it may be desirable to extract electron current out of the mDBD plasma, which necessitates a third electrode. As a result, the physical structure of the m-DBD and the electron emitting properties of its materials are important to its operation. In this paper, results from a two-dimensional computer simulation of current extraction from mDBDs sustained in atmospheric pressure N{sub 2} will be discussed. The mDBDs are sandwich structures with an opening of tens-of-microns excited with rf voltage waveforms of up to 25 MHz. Following avalanche by electron impact ionization in the mDBD cavity, the plasma can be expelled from the cavity towards the extraction electrode during the part of the rf cycle when the extraction electrode appears anodic. The electron current extraction can be enhanced by biasing this electrode. The charge collection can be controlled by choice of rf frequency, rf driving voltage, and permittivity of the dielectric barrier.

  1. Excitation of the lowest CO2 vibrational states by electrons in hypersonic boundary layers

    Science.gov (United States)

    Armenise, I.

    2017-07-01

    The state-to-state vibrational kinetics of a CO2/O2/CO/C/O/e- mixture in a hypersonic boundary layer under conditions compatible with the Mars re-entry is studied. The model adopted treats three CO2 modes (the two degenerated bending modes are approximated as a unique one) as not independent ones. Vibrational-translational transitions in the bending mode, inter-mode exchanges within CO2 molecule and between molecules of different chemical species as well as dissociation-recombination reactions are considered. Attention is paid to the electron-CO2 collisions that cause transitions from the ground vibrational state, CO2(0,0,0), to the first excited ones, CO2(1,0,0), CO2(0,1,0) and CO2(0,0,1). The corresponding processes rate coefficients are obtained starting from the electron energy distribution function, calculated either as an equilibrium Boltzmann distribution at the local temperature or by solving the Boltzmann equation. Results obtained either neglecting or including in the kinetic scheme the electron-CO2 collisions are compared and explained by analysing the rate coefficients of the electron-CO2 collisions.

  2. Bimolecular Excited-State Electron Transfer with Surprisingly Long-Lived Radical Ions

    KAUST Repository

    Alsam, Amani Abdu

    2015-09-02

    We explored the excited-state interactions of bimolecular, non-covalent systems consisting of cationic poly[(9,9-di(3,3’-N,N’-trimethyl-ammonium) propyl fluorenyl-2,7-diyl)-alt-co-(9,9-dioctyl-fluorenyl-2,7-diyl)] diiodide salt (PFN) and 1,4-dicyanobenzene (DCB) using steady-state and time-resolved techniques, including femto- and nanosecond transient absorption and femtosecond infrared spectroscopies with broadband capabilities. The experimental results demonstrated that photo-induced electron transfer from PFN to DCB occurs on the picosecond time scale, leading to the formation of PFN+• and DCB-• radical ions. Interestingly, real-time observations of the vibrational marker modes on the acceptor side provided direct evidence and insight into the electron transfer process indirectly inferred from UV-Vis experiments. The band narrowing on the picosecond time scale observed on the antisymmetric C-N stretching vibration of the DCB radical anion provides clear experimental evidence that a substantial part of the excess energy is channeled into vibrational modes of the electron transfer product and that the geminate ion pairs dissociate. More importantly, our nanosecond time-resolved data indicate that the charge-separated state is very long lived ( 30 ns) due to the dissociation of the contact radical ion pair into free ions. Finally, the fast electron transfer and slow charge recombination anticipate the current donor−acceptor system with potential applications in organic solar cells.

  3. Azole energetic materials: Initial mechanisms for the energy release from electronical excited nitropyrazoles

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Bing; Yu, Zijun; Bernstein, Elliot R., E-mail: erb@lamar.Colostate.edu [Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523-1872 (United States)

    2014-01-21

    Decomposition of energetic material 3,4-dinitropyrazole (DNP) and two model molecules 4-nitropyrazole and 1-nitropyrazole is investigated both theoretically and experimentally. The initial decomposition mechanisms for these three nitropyrazoles are explored with complete active space self-consistent field (CASSCF) level. The NO molecule is observed as an initial decomposition product from all three materials subsequent to UV excitation. Observed NO products are rotationally cold (<50 K) for all three systems. The vibrational temperature of the NO product from DNP is (3850 ± 50) K, 1350 K hotter than that of the two model species. Potential energy surface calculations at the CASSCF(12,8)/6-31+G(d) level illustrate that conical intersections plays an essential role in the decomposition mechanism. Electronically excited S{sub 2} nitropyraozles can nonradiatively relax to lower electronic states through (S{sub 2}/S{sub 1}){sub CI} and (S{sub 1}/S{sub 0}){sub CI} conical intersection and undergo a nitro-nitrite isomerization to generate NO product either in the S{sub 1} state or S{sub 0} state. In model systems, NO is generated in the S{sub 1} state, while in the energetic material DNP, NO is produced on the ground state surface, as the S{sub 1} decomposition pathway is energetically unavailable. The theoretically predicted mechanism is consistent with the experimental results, as DNP decomposes in a lower electronic state than do the model systems and thus the vibrational energy in the NO product from DNP should be hotter than from the model systems. The observed rotational energy distributions for NO are consistent with the final structures of the respective transition states for each molecule.

  4. Relaxation and excitation electronic processes in dielectrics irradiated by ultrafast IR and VUV pulses; Processus electroniques d'excitation et de relaxation dans les solides dielectriques excites par des impulsions IR et XUV ultracourtes

    Energy Technology Data Exchange (ETDEWEB)

    Gaudin, J

    2005-11-15

    We studied excitation and relaxation of electrons involved during interaction of visible and VUV femtosecond pulses with dielectrics. The generated population of hot electrons, having energy of few eV to few tens of eV above the bottom of the conduction band, is responsible of phenomena ranging to defect creation to optical breakdown. Owing to two techniques: photoemission and transient photoconductivity we improve the understanding of the The first photoemission experiments deal with dielectrics irradiated by 30 fs IR pulses. The photoemission spectra measured show a large population of electrons which energy rise up to 40 eV. We interpret this result in terms of a new absorption process: direct multi-photons inter-branch transitions. The 2. type of photoemission experiments are time resolved 'pump/probe' investigation. We study the relaxation of electrons excited by a VUV pulses. We used the high order harmonics (HOH) as light sources. We found surprisingly long decay time in the range of ps timescale. Last type of experiments is photoconductivity studies of diamond samples. Using HOH as light source we measure the displacement current induced by excited electrons in the conduction band. Those electrons relax mainly by impact ionisation creating secondary electrons. Hence by probing the number of electrons we were able to measure the efficiency of these relaxation processes. We observe a diminution of this efficiency when the energy of exciting photons is above 20 eV. Owing to Monte-Carlo simulation we interpret this result in terms of band structure effect. (author)

  5. New constraints for low-momentum electronic excitations in condensed matter: fundamental consequences from classical and quantum dielectric theory.

    Science.gov (United States)

    Chantler, C T; Bourke, J D

    2015-11-18

    We present new constraints for the transportation behaviour of low-momentum electronic excitations in condensed matter systems, and demonstrate that these have both a fundamental physical interpretation and a significant impact on the description of low-energy inelastic electron scattering. The dispersion behaviour and characteristic lifetime properties of plasmon and single-electron excitations are investigated using popular classical, semi-classical and quantum dielectric models. We find that, irrespective of constrained agreement to the well known high-momentum and high-energy Bethe ridge limit, standard descriptions of low-momentum electron excitations are inconsistent and unphysical. These observations have direct impact on calculations of transport properties such as inelastic mean free paths, stopping powers and escape depths of charged particles in condensed matter systems.

  6. Development and implementation of theoretical methods for the description of electronically core-excited states

    Energy Technology Data Exchange (ETDEWEB)

    Wenzel, Jan

    2016-03-23

    -cc-series, a mean error of -0.23% ±0.12% for core-excitation energies can be identified at the CVS-ADC(2)-x level for carbon, nitrogen and oxygen K-edge excitations, whereas CVS-ADC(3) exhibits errors of 0.61% ± 0.32%. This is due to fortuitous error compensation of basis set truncation, electron correlation, orbital relaxation and neglect of relativistic effects at the CVS-ADC(2)-x level. Transition moments and spectral features, as well as static dipole moments, are excellently described with both CVS-ADC(2)-x and CVS-ADC(3). Especially the 6-311++G** basis set provides an excellent ratio of accuracy to computational time. Another important topic is the description of orbital relaxation effects. In the scope of this thesis, I show, how these effects are included indirectly within the CVS-ADC approaches. For this purpose, two different descriptors are used, i.e. electron promotion numbers and the amount of doubly excited amplitudes. Furthermore, with the help of detachment/attachment (D/A) densities, which can be constructed via the CVS-ISR approach, relaxation effects can be visualized. For this purpose, the (D/A) densities are compared with hole/electron (h/e) densities based on the transition density matrix. With this knowledge, the X-ray absorption spectra of medium-sized molecules and radicals from the fields of organic electronics and biology are investigated and analyzed. On the basis of these studies, the restricted and unrestricted versions of CVS-ADC(2)-x in combination with the 6-311++G** basis set exhibit mean errors of core-excitation energies around 0.1%, compared to experimental values. Additionally, core-excited state characters are analyzed with the help of state densities obtained via the CVS-ISR approach or the transition density matrix. To demonstrate the computational savings as a function of the size of the core space, several systems are investigated. CVS-ADC(3) calculations take about 8-10 times longer than CVS-ADC(2)-x calculations and since the

  7. Hidden hyperchaos and electronic circuit application in a 5D self-exciting homopolar disc dynamo.

    Science.gov (United States)

    Wei, Zhouchao; Moroz, Irene; Sprott, J C; Akgul, Akif; Zhang, Wei

    2017-03-01

    We report on the finding of hidden hyperchaos in a 5D extension to a known 3D self-exciting homopolar disc dynamo. The hidden hyperchaos is identified through three positive Lyapunov exponents under the condition that the proposed model has just two stable equilibrium states in certain regions of parameter space. The new 5D hyperchaotic self-exciting homopolar disc dynamo has multiple attractors including point attractors, limit cycles, quasi-periodic dynamics, hidden chaos or hyperchaos, as well as coexisting attractors. We use numerical integrations to create the phase plane trajectories, produce bifurcation diagram, and compute Lyapunov exponents to verify the hidden attractors. Because no unstable equilibria exist in two parameter regions, the system has a multistability and six kinds of complex dynamic behaviors. To the best of our knowledge, this feature has not been previously reported in any other high-dimensional system. Moreover, the 5D hyperchaotic system has been simulated using a specially designed electronic circuit and viewed on an oscilloscope, thereby confirming the results of the numerical integrations. Both Matlab and the oscilloscope outputs produce similar phase portraits. Such implementations in real time represent a new type of hidden attractor with important consequences for engineering applications.

  8. Excitation and ionic fragmentation of gas-phase biomolecules using electrons and synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Souza, G G B de [Instituto de Quimica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21949-900 (Brazil); Coutinho, L H [Centro Universitario Estadual da Zona Oeste, Rio de Janeiro, RJ, 23070-200 (Brazil); Nunez, C [Instituto Nacional de Pesquisas da Amazonia, INPA, Manaus, AM, 69083-000 (Brazil); Bernini, R [Instituto de Quimica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21949-900 (Brazil); Castilho, R B [Instituto de Quimica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21949-900 (Brazil); Lago, A F [Laboratorio Nacional de Luz SIncrotron (LNLS), Box 6192, Campinas, SP, 13084-971 (Brazil)

    2007-11-15

    An experimental study of the electronic excitation and ionic dissociation of two important classes of biomolecules-natural products (biogenic volatile organic compounds, VOCs, and volatile components of essential oils) and DNA and RNA constituents (aminoacids and bases) is here exemplified with recent results on the fragmentation of thymine and isoprene as induced by synchrotron radiation and fast electrons. Fragmentation of the thymine molecule was seen to dramatically increase as the photon energy increased from 21 to 300 eV and 450 eV. At the highest photon energy, simply and doubly charged N and O atoms were observed. The parent ion (m/z = 126) could be observed at all photon energies. The fragmentation pattern observed in the 1.0 keV electron impact mass spectrum of thymine resembled more closely the fragmentation observed with 21 eV photons. In isoprene, the dominant fragments observed at 21 eV and 310 eV photon energy as well as in the 1.0 keV electron impact mass spectrum were C{sub 5}H{sub 7}{sup +}(m/z = 67), C{sub 4}H{sub 5}{sup +}(m/z = 53), C{sub 3}H{sub 3}{sup +}(m/z = 39) and C{sub 2}H{sub 3}{sup +}(m/z = 27). Previously unreported fragments, namely H{sup +}, C{sup +}, CH{sup +}, CH{sub 2}{sup +}, and CH{sub 3}{sup +} were observed at the high photon energies and at the electron impact mass spectrum.

  9. Atmospheric hydroxyl radical production from electronically excited NO2 and H2O.

    Science.gov (United States)

    Li, Shuping; Matthews, Jamie; Sinha, Amitabha

    2008-03-21

    Hydroxyl radicals are often called the "detergent" of the atmosphere because they control the atmosphere's capacity to cleanse itself of pollutants. Here, we show that the reaction of electronically excited nitrogen dioxide with water can be an important source of tropospheric hydroxyl radicals. Using measured rate data, along with available solar flux and atmospheric mixing ratios, we demonstrate that the tropospheric hydroxyl contribution from this source can be a substantial fraction (50%) of that from the traditional O(1D) + H2O reaction in the boundary-layer region for high solar zenith angles. Inclusion of this chemistry is expected to affect modeling of urban air quality, where the interactions of sunlight with emitted NOx species, volatile organic compounds, and hydroxyl radicals are central in determining the rate of ozone formation.

  10. Comment II on ``Topological angular momentum in electron exchange excitation of a single atom''

    Science.gov (United States)

    Bartschat, Klaus; Zatsarinny, Oleg

    2013-01-01

    A recent article by Williams [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.022701 85, 022701 (2012)] highlights a discrepancy between experiment and theory for the linear light polarization P2 measured after impact excitation of zinc atoms by a spin-polarized electron beam. The claim is made that current collision theories must be modified by including a geometric (Berry) phase in the calculations in order to reproduce the experimental data for Zn and similar data from the Münster group for Hg. We show that the e-Hg data can be qualitatively reproduced by our fully relativistic B-spline R-matrix approach without any further modification.

  11. Theoretical description of protein field effects on electronic excitations of biological chromophores

    Science.gov (United States)

    Varsano, Daniele; Caprasecca, Stefano; Coccia, Emanuele

    2017-01-01

    Photoinitiated phenomena play a crucial role in many living organisms. Plants, algae, and bacteria absorb sunlight to perform photosynthesis, and convert water and carbon dioxide into molecular oxygen and carbohydrates, thus forming the basis for life on Earth. The vision of vertebrates is accomplished in the eye by a protein called rhodopsin, which upon photon absorption performs an ultrafast isomerisation of the retinal chromophore, triggering the signal cascade. Many other biological functions start with the photoexcitation of a protein-embedded pigment, followed by complex processes comprising, for example, electron or excitation energy transfer in photosynthetic complexes. The optical properties of chromophores in living systems are strongly dependent on the interaction with the surrounding environment (nearby protein residues, membrane, water), and the complexity of such interplay is, in most cases, at the origin of the functional diversity of the photoactive proteins. The specific interactions with the environment often lead to a significant shift of the chromophore excitation energies, compared with their absorption in solution or gas phase. The investigation of the optical response of chromophores is generally not straightforward, from both experimental and theoretical standpoints; this is due to the difficulty in understanding diverse behaviours and effects, occurring at different scales, with a single technique. In particular, the role played by ab initio calculations in assisting and guiding experiments, as well as in understanding the physics of photoactive proteins, is fundamental. At the same time, owing to the large size of the systems, more approximate strategies which take into account the environmental effects on the absorption spectra are also of paramount importance. Here we review the recent advances in the first-principle description of electronic and optical properties of biological chromophores embedded in a protein environment. We show

  12. Relativistic R -matrix calculations for the electron-impact excitation of neutral molybdenum

    Science.gov (United States)

    Smyth, R. T.; Johnson, C. A.; Ennis, D. A.; Loch, S. D.; Ramsbottom, C. A.; Ballance, C. P.

    2017-10-01

    A recent PISCES-B Mod experiment [Nishijima et al., J. Phys. B 43, 225701 (2010), 10.1088/0953-4075/43/22/225701] has revealed up to a factor of 5 discrepancy between measurement and the two existing theoretical models [Badnell et al., J. Phys. B 29, 3683 (1996), 10.1088/0953-4075/29/16/014; Bartschat et al., J. Phys. B 35, 2899 (2002), 10.1088/0953-4075/35/13/305], providing important diagnostics for Mo i. In the following paper we address this issue by employing a relativistic atomic structure and R -matrix scattering calculations to improve upon the available models for future applications and benchmark results against a recent Compact Toroidal Hybrid experiment [Hartwell et al., Fusion Sci. Technol. 72, 76 (2017), 10.1080/15361055.2017.1291046]. We determine the atomic structure of Mo i using grasp0, which implements the multiconfigurational Dirac-Fock method. Fine structure energies and radiative transition rates are presented and compared to existing experimental and theoretical values. The electron-impact excitation of Mo i is investigated using the relativistic R -matrix method and the parallel versions of the Dirac atomic R -matrix codes. Electron-impact excitation cross sections are presented and compared to the few available theoretical cross sections. Throughout, our emphasis is on improving the results for the z 1,2,3o5P →a S52,z 2,3,4o7P → a S73 and y 2,3,4o7P → a S73 electric dipole transitions of particular relevance for diagnostic work.

  13. Excitation threshold of Stimulated Electromagnetic Emissions SEEs generated at pump frequency near the third electron gyroharmonic

    Science.gov (United States)

    Mahmoudian, A.; Bernhardt, P. A.; Scales, W.

    2012-12-01

    The High-Frequency Active Auroral Research Program (HAARP) in Gakona, Alaska provides effective radiated powers in the megawatt range that have allowed researchers to study many non-linear effects of wave-plasma interactions. Stimulated Electromagnetic Emission (SEE) is of interest to the ionospheric community for its diagnostic purposes. In recent HAARP heating experiments, it has been shown that during the Magnetized Stimulated Brillouin Scattering MSBS instability, the pumped electromagnetic wave may decay into an electromagnetic wave and a low frequency electrostatic wave (either ion acoustic IA wave or electrostatic ion cyclotron EIC wave). Using Stimulated Electromagnetic Emission (SEE) spectral features, side bands which extend above and below the pump frequency can yield significant diagnostics for the modified ionosphere. It has been shown that the IA wave frequency offsets can be used to measure electron temperature in the heated ionosphere and EIC wave offsets can be used as a sensitive method to determine the ion species by measuring ion mass using the ion gyro-frequency offset. The threshold of each emission line has been measured by changing the amplitude of pump wave. The experimental results aimed to show the threshold for transmitter power to excite IA wave propagating along the magnetic field lines as well as for EIC wave excited at an oblique angle relative to the background magnetic field. Another parametric decay instability studied is the ion Bernstein decay instability that has been attributed to the simultaneous parametric decay of electron Bernstein waves into multiple electron Bernstein and ion Bernstein waves. The SIB process is thought to involve mode conversion from EM to EB waves followed by parametric decay of the EB wave to multiple EB and IB waves. The parametric decay instability of ion Bernstein modes has been observed simultaneously for the first time at the third electron gyroharmonics during 2011 Summer Student Research

  14. An accurate density functional theory calculation for electronic excitation energies: the least-squares support vector machine.

    Science.gov (United States)

    Gao, Ting; Sun, Shi-Ling; Shi, Li-Li; Li, Hui; Li, Hong-Zhi; Su, Zhong-Min; Lu, Ying-Hua

    2009-05-14

    Support vector machines (SVMs), as a novel type of learning machine, has been very successful in pattern recognition and function estimation problems. In this paper we introduce least-squares (LS) SVMs to improve the calculation accuracy of density functional theory. As a demonstration, this combined quantum mechanical calculation with LS-SVM correction approach has been applied to evaluate the electronic excitation energies of 160 organic molecules. The newly introduced LS-SVM approach reduces the root-mean-square deviation of the calculated electronic excitation energies of 160 organic molecules from 0.32 to 0.11 eV for the B3LYP/6-31G(d) calculation. Thus, the LS-SVM correction on top of B3LYP/6-31G(d) is a better method to correct electronic excitation energies and can be used as the approximation of experimental results which are impossible to obtain experimentally.

  15. Intensity distributions of reflected surface channeling protons scattered on surfaces of electron-bombarded alkali halide crystals

    Science.gov (United States)

    Fukazawa, Y.; Kihara, K.; Iwamoto, K.; Susuki, Y.

    2013-11-01

    We have examined the surface-channeling of 550 keV protons on electron-bombarded KBr(0 0 1) surfaces at grazing incidence. On the surface, electron-stimulated desorption (ESD) resulting from the irradiation of 5 keV electrons changes the surface morphology. In order to investigate the change of the surface morphology, the luminous intensity distributions observed on a fluorescent screen (scattering patterns) of the reflected protons under the surface-channeling conditions are measured. Normalized specular intensity of the protons oscillates, and the results of computer simulations show that the period of the intensity oscillation agrees with the period of layer-by-layer desorption. The measured period of the oscillation is comparable to the simulated one, i.e., the period of the desorption, however, the measured amplitude of the oscillation is weak. This shows that the layer-by-layer desorption of the experimental surface is observed but is not as remarkable as that of the perfect surface introduced in the simulation.

  16. Intensity distributions of reflected surface channeling protons scattered on surfaces of electron-bombarded alkali halide crystals

    Energy Technology Data Exchange (ETDEWEB)

    Fukazawa, Y., E-mail: yukofu@cc.osaka-kyoiku.ac.jp; Kihara, K.; Iwamoto, K.; Susuki, Y.

    2013-11-15

    We have examined the surface-channeling of 550 keV protons on electron-bombarded KBr(0 0 1) surfaces at grazing incidence. On the surface, electron-stimulated desorption (ESD) resulting from the irradiation of 5 keV electrons changes the surface morphology. In order to investigate the change of the surface morphology, the luminous intensity distributions observed on a fluorescent screen (scattering patterns) of the reflected protons under the surface-channeling conditions are measured. Normalized specular intensity of the protons oscillates, and the results of computer simulations show that the period of the intensity oscillation agrees with the period of layer-by-layer desorption. The measured period of the oscillation is comparable to the simulated one, i.e., the period of the desorption, however, the measured amplitude of the oscillation is weak. This shows that the layer-by-layer desorption of the experimental surface is observed but is not as remarkable as that of the perfect surface introduced in the simulation.

  17. Experimental study on the kinetically induced electronic excitation in atomic collisional cascades; Experimentelle Untersuchung zur kinetisch induzierten elektronischen Anregung in atomaren Stosskaskaden

    Energy Technology Data Exchange (ETDEWEB)

    Meyer, S.

    2006-08-15

    the present thesis deals with the ion-collision-induced electronic excitation of metallic solids. For this for the first time metal-insulator-metal layer systems are used for the detection of this electronic excitation. The here applied aluminium/aluminium oxide/silver layer sytems have barrier heights of 2.4 eV on the aluminium respectively 3.3 eV on the silver side. With the results it could uniquely be shown that the electronic excitation is generated by kinetic processes, this excitation dependenc on the kinetic energy of the colliding particles, and the excitation dependes on the charge state of the projectile.

  18. Alkali Salt-Doped Highly Transparent and Thickness-Insensitive Electron-Transport Layer for High-Performance Polymer Solar Cell.

    Science.gov (United States)

    Xu, Rongguo; Zhang, Kai; Liu, Xi; Jin, Yaocheng; Jiang, Xiao-Fang; Xu, Qing-Hua; Huang, Fei; Cao, Yong

    2018-01-17

    Solution-processable highly transparent and thickness-insensitive hybrid electron-transport layer (ETL) with enhanced electron-extraction and electron-transport properties for high-performance polymer solar cell was reported. With the incorporation of Cs 2 CO 3 into the poly[(9,9-bis(6'-((N,N-diethyl)-N-ethylammonium)-hexyl)-2,7-fluorene)-alt-1,4-diphenylsulfide]dibromide (PF6NPSBr) ETL, the power conversion efficiency (PCE) of resulted polymer solar cells (PSCs) was significantly enhanced due to the favorable interfacial contact, energy-level alignment, and thus facile electron transport in the PSC device. These organic-inorganic hybrid ETLs also exhibited high transparency and high electron mobility. All of these combined properties ensured us to design novel thickness-insensitive ETLs that avoid the parasitic absorption of ETL itself simultaneously. With the conventional device structure with poly{4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl-alt-3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophene-4,6-diyl} (PTB7-Th) as a donor and [6,6]-phenyl-C71-butyric acid methyl ester (PC 71 BM) as an acceptor, devices with hybrid ETLs exhibited PCE of 8.30-9.45% within a wide range of ETL thickness. A notable PCE of 10.78% was achieved with the thick active layer poly(2,5-thiophene-alt-5,5'-(5,10-bis(4-(2-octyldodecyl)thiophen-2-yl)naphtho[1,2-c:5,6-c']bis([1,2,5]thiadiazole)) (PTNT812):PC 71 BM. These findings indicated that doping alkali salt into the organic interfacial materials can be a promising strategy to design highly efficient and thickness-insensitive ETL, which may be suitable for large-area PSC modules device fabrication with roll-to-roll printing technique.

  19. Reaction of H2with O2in Excited Electronic States: Reaction Pathways and Rate Constants.

    Science.gov (United States)

    Pelevkin, Alexey V; Loukhovitski, Boris I; Sharipov, Alexander S

    2017-12-21

    Comprehensive quantum chemical analysis with the use of the multireference state-averaged complete active space self-consistent field approach was carried out to study the reactions of H 2 with O 2 in a 1 Δ g , b 1 Σ g + , c 1 Σ u - , and A' 3 Δ u electronically excited states. The energetically favorable reaction pathways and possible intersystem crossings have been revealed. The energy barriers were refined employing the extended multiconfiguration quasi-degenerate second-order perturbation theory. It has been shown that the interaction of O 2 (a 1 Δ g ) and O 2 (A' 3 Δ u ) with H 2 occurs through the H-abstraction process with relatively low activation barriers that resulted in the formation of the HO 2 molecule in A″ and A' electronic states, respectively. Meanwhile, molecular oxygen in singlet sigma states (b 1 Σ g + and c 1 Σ u - ) was proved to be nonreactive with respect to the molecular hydrogen. Appropriate rate constants for revealed reaction and quenching channels have been estimated using variational transition-state theory including corrections for the tunneling effect, possible nonadiabatic transitions, and anharmonicity of vibrations for transition states and reactants. It was demonstrated that the calculated reaction rate constant for the H 2 + O 2 (a 1 Δ g ) process is in reasonable agreement with known experimental data. The Arrhenius approximations for these processes have been proposed for the temperature range T = 300-3000 K.

  20. Distance Dependence of Electron Spin Polarization during Photophysical Quenching of Excited Naphthalene by TEMPO Radical.

    Science.gov (United States)

    Rane, Vinayak; Das, Ranjan

    2015-06-04

    Quenching of excited states by a free radical is generally studied in systems where these two are separate entities freely moving in a liquid solution. Random diffusive encounters bring them together to cause the quenching and leave the spins of the radical polarized. In the dynamics of the radical-triplet pair mechanism of the generation of electron spin polarization (ESP), the distance-dependent exchange interaction plays a crucial role. To investigate how the distance between the excited molecule and the radical influences the ESP, we have covalently linked a naphthalene moiety to a TEMPO free radical through a spacer group of three different lengths. We compared the ESP process of these linked compounds with that of the usual "unlinked system" of naphthalene and TEMPO through time-resolved EPR experiments at low temperature in n-hexane solution. The time evolution of both the linked and the "unlinked system" was treated on a similar footing. The time-dependent EPR signal was analyzed by combining photophysical kinetics and time-dependent Bloch equations incorporating spin dynamics. Sequential quenching of the singlet state and the triplet state of naphthalene was seen in all the systems, as revealed through the spin-polarized TREPR spectra of opposite phase. The magnitudes of the ESP in the linked molecules were higher than those of the "unlinked system," showing that when the two moieties are held together greater mixing of quartet-doublet states takes place. The magnitudes of ESP steadily decrease with increasing the length of the spacer group. The polarization magnitudes due to triplet quenching and singlet quenching are very similar, differing by a factor of only ∼2. These characteristics show that for all the linked molecules the quenching takes place in the "weak exchange" regime and at almost the same distance of separation between the two moieties. Our results also showed that observation of small absorptive TREPR signals does not necessarily imply

  1. Electron Impact Excitation Collision Strengths for Extreme Ultraviolet Lines of Fe VII and Fe IX

    Science.gov (United States)

    Tayal, Swaraj S.; Zatsarinny, Oleg

    2014-08-01

    Extensive calculations are performed for electron excitation collision strengths and transitions probabilities for a wide range of ultraviolet lines in Fe VII and Fe IX. The collision strengths are calculated in the close-coupling approximation using the B-spline Breit-Pauli R-matrix method. The multiconfiguration Hartree-Fock method in conjunction with B-spline expansions is employed for an accurate representation of the target wave-functions. The close-coupling expansions include 189 and 370 fine-structure levels of Fe VII and Fe IX respectively. We have included levels of the 3p6, 3p53d,4l,5s, 3s3p63d,4s,4p, 3p43d2, 3s3p53d2 configurations and some low-lying levels of the 3p33d3 configuration for Fe IX. The effective collision strengths are obtained by averaging the electron collision strengths over a Maxwellian distribution of velocities at electron temperatures in the range from 104 to 107 K. There is a good agreement with the previous R-matrix calculation for transitions between first 17 levels of the 3p6, 3p53d, and 3s3p63d configurations in Fe IX. We were able to generate more accurate target states than those in the previous calculations. We included all 3p43d3nl correlation configurations and 3p-4f promotion for Fe VII which were found very important for accurate representation of 3dnl states. The present results considerably expand the existing data sets for Fe IX, allowing a more detailed treatment of the available measured spectra from different space observatories.This research work is supported by NASA grant NNX11AB62G from the Solar and Heliophysics program.

  2. Electronic excitation energy transfer and nonstationary processes in KH2PO4:Tl crystals

    Science.gov (United States)

    Ogorodnikov, I. N.; Pustovarov, V. A.

    2017-04-01

    We report the results of our experimental study and numerical simulation of the electronic excitation energy transfer to impurity centers under conditions where nonstationary processes take place in the hydrogen sublattice of potassium dihydrogen phosphate (KH2PO4) single crystals doped with mercury-like Tl+ ions (KDP:Tl). We present the experimental results of our investigation of the decay kinetics of the transient optical absorption (100 ns-50 s) of intrinsic defects in the hydrogen sublattice of KDP:Tl obtained by pulsed absorption spectroscopy and the results of our study of the dynamics of the change in steady-state luminescence intensity with irradiation time (1-5000 s). To explain the transfer of the energy being released during electron recombination involving intrinsic KDP:Tl lattice defects, we formulate a mathematical model for the transfer of this energy to impurity Tl+ luminescence centers. Within the model being developed, we present the systems of differential balance equations describing the nonstationary processes in the electron subsystem and the hydrogen sublattice; provide a technique for calculating the pair correlation functions Y( r, t) of dissimilar defects based on the solution of the Smoluchowski equation for the system of mobile hydrogen sublattice defects; calculate the time-dependent reaction rate constants K( t) for various experimental conditions; and outline the peculiarities and results of the model parametrization based on our experimental data. Based on our investigation, the dramatic and significant effect of a gradual inertial increase by a factor of 50-100 in steady-state luminescence intensity in the 4.5-eV band in KDP:Tl crystals due to the luminescence of mercury-like Tl+ ions has been explained qualitatively and quantitatively.

  3. Wave-packet dynamics in alkaline dimers. Investigation and control through coherent excitation with fs-pulses; Wellenpaketdynamik in Alkali-Dimeren. Untersuchung und Steuerung durch kohaerente Anregung mit fs-Pulsen

    Energy Technology Data Exchange (ETDEWEB)

    Sauer, F.N.B.

    2007-07-01

    During my PhD thesis I investigated alkaline dimers with coherent control in a molecular beam as well as with pump-probe spectroscopy in a magneto-optical trap (MOT). The aim of the coherent control experiments were the isotope selective ionization with phase- and amplitude-shaped fs-pulses. Chapter 4 described the gained results of isotope selective ionization of NaK and KRb in a molecular beam by using different pulse formers. For the NaK dimer was the reached optimization factor R{sub Ph} and {sub Ampl}{sup 770}=R{sub max}/R{sub min}=25 between maximization and minimization of the isotopomer ratio ({sup 23}Na{sup 39}K){sup +}/({sup 23}Na{sup 41}K){sup +} with phase and amplitude modulation of the fs-pulse with a central wavelength of {lambda}=770 nm. From the electronic ground-state X(1){sup 1}{sigma}{sup +};{nu}''=0 transfers a one-photon-excitation population in the first excited A(2) {sup 1}{sigma}{sup +} state. The coherent control experiment on KRb was used to maximize and minimize the isotopomer ratio ({sup 124}KRb){sup +}/({sup 126}KRb){sup +}. It was the first coherent control experiment with a spectral resolution of 1.84 cm{sup -1}/Pixel. For the phase and amplitude optimization was the received optimization factor between minimization and maximization of the isotopomer ratio R{sub Ph} and {sub Ampl}=R{sub max}/R{sub min}=7 at a central wavelength of 840 nm. The results showed a stepwise excitation process from the electronic ground-state in the first excited (2){sup 1}{sigma}{sup +} state with a further excitation, that is possible over three resonant energy potential curves into the ionic ground-state. In the second part of my thesis I realized pump-probe spectroscopy of Rb{sub 2} dimers in a dark SPOT. (orig.)

  4. Role of two-electron excitation-ionization processes in the ionization of lithium atoms by fast ion impact

    Science.gov (United States)

    Kirchner, T.; Khazai, N.; Gulyás, L.

    2014-06-01

    We study excitation and ionization in the 1.5-MeV/amu O8+-Li collision system, which was the subject of a recent reaction-microscope-type experiment [D. Fischer et al., Phys. Rev. Lett. 109, 113202 (2012), 10.1103/PhysRevLett.109.113202]. Starting from an independent-electron model based on determinantal wave functions and using a single-electron basis generator method calculation and a single-electron continuum distorted-wave with eikonal initial-state calculation, we show that pure single ionization of a lithium K-shell electron is too weak a process to explain the measured electron-energy-differential cross section. Rather, our analysis suggests that two-electron excitation-ionization processes occur and have to be taken into account when comparing with the data. Good agreement is obtained only if we replace the independent-electron calculation by an independent-event model for one of the excitation-ionization processes and also take a shake-off process into account.

  5. Resonant Excitation of Selected Modes by a Train of Electron Bunches in a Rectangular Dielectric Wakefield Accelerator

    CERN Document Server

    Onishchenko, Ivan N; Onishchenko, Nikolay; Sotnikov, Gennadiy

    2005-01-01

    The dielectric wake field accelerator is based on particle acceleration by wake fields excited in a dielectric waveguide by a regular sequence of electron bunches. Enhancement of the accelerating field can be achieved using two phenomena: coherent excitation by many bunches (multibunch effect) and constructive interference of many excited eigenmodes (multimode effect). It was believed that the latter is possible only for planar slab geometry in which the excited modes are equally spaced in frequency. By analysis and simulation, in this presentation the effect of wake field superposition to high amplitude is demonstrated for arbitrary rectangular geometry that is more realizable in experiment. We find this result using simultaneous multibunch and multimode operation providing the repetition frequency of the bunch sequence is equal to the frequency difference between selected modes, whereupon resonant oscillation takes place. Moreover, it is shown that for an appropriate choice of selected modes and bunch repet...

  6. Nonlinear delayed symmetry breaking in a solid excited by hard x-ray free electron laser pulses

    Energy Technology Data Exchange (ETDEWEB)

    Ferrer, A., E-mail: aferrer@phys.ethz.ch [Institute for Quantum Electronics, ETH Zurich, CH-8093 Zurich (Switzerland); Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Johnson, J. A., E-mail: jjohnson@chem.byu.edu; Mariager, S. O.; Grübel, S.; Staub, U. [Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Huber, T.; Trant, M.; Johnson, S. L., E-mail: johnson@phys.ethz.ch [Institute for Quantum Electronics, ETH Zurich, CH-8093 Zurich (Switzerland); Zhu, D.; Chollet, M.; Robinson, J.; Lemke, H. T. [LCLS, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Ingold, G.; Beaud, P. [Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); SwissFEL, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Milne, C. [SwissFEL, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland)

    2015-04-13

    We have studied the ultrafast changes of electronic states in bulk ZnO upon intense hard x-ray excitation from a free electron laser. By monitoring the transient anisotropy induced in an optical probe beam, we observe a delayed breaking of the initial c-plane symmetry of the crystal that lasts for several picoseconds. Interaction with the intense x-ray pulses modifies the electronic state filling in a manner inconsistent with a simple increase in electronic temperature. These results may indicate a way to use intense ultrashort x-ray pulses to investigate high-energy carrier dynamics and to control certain properties of solid-state materials.

  7. Photoionization of Co$^{+}$ and electron-impact excitation of Co$^{2+}$ using the Dirac R-matrix method

    CERN Document Server

    Tyndall, N B; Ballance, C P; Hibbert, A

    2016-01-01

    Modelling of massive stars and supernovae (SNe) plays a crucial role in understanding galaxies. From this modelling we can derive fundamental constraints on stellar evolution, mass-loss processes, mixing, and the products of nucleosynthesis. Proper account must be taken of all important processes that populate and depopulate the levels (collisional excitation, de-excitation, ionization, recombination, photoionization, bound-bound processes). For the analysis of Type Ia SNe and core collapse SNe (Types Ib, Ic and II) Fe group elements are particularly important. Unfortunately little data is currently available and most noticeably absent are the photoionization cross-sections for the Fe-peaks which have high abundances in SNe. Important interactions for both photoionization and electron-impact excitation are calculated using the relativistic Dirac Atomic $R$-matrix Codes (DARC) for low ionization stages of cobalt. All results are calculated up to photon energies of 45 eV and electron energies up to 20 eV. The w...

  8. Electron Impact Excitation of C60 Adducts: Flourescence From C60OH and C60H Species

    Science.gov (United States)

    Trajmar, S.; Kanik, I.

    1996-01-01

    An investigation concerning possible visible and UV photon emissions by gas phase C(sub 60) ( and C(sub 70)) samples under electron impact excitation was caried out in the 180-750 nm spectral region. Radiation resembling OH (A (sup 2)pi {leads to}X (sup 2){summation}) emission bands and H Balmer series was observed. Based on our investigations, it is concluded that none of the observed emission was associated with the fullerene molecule itself but with the C(sub 60)OH and C(sub 60)H adducts (which are present in the fullerene samples). We also conclude that in these adducts, simultaneous ionization and excitation take place under electron impact and the excited ionic species (C(sub 60)+OH* and C(sub 60)+H*) decay by radiation which was observed in our experiments. These surprising results reveal an interesting new character of buckyball adducts.

  9. Electron beam excitation of coherent sub-terahertz radiation in periodic structures manufactured by 3D printing

    Science.gov (United States)

    Phipps, A. R.; MacLachlan, A. J.; Robertson, C. W.; Zhang, L.; Konoplev, I. V.; Cross, A. W.; Phelps, A. D. R.

    2017-07-01

    For the creation of novel coherent sub-THz sources excited by electron beams there is a requirement to manufacture intricate periodic structures to produce and radiate electromagnetic fields. The specification and the measured performance is reported of a periodic structure constructed by additive manufacturing and used successfully in an electron beam driven sub-THz radiation source. Additive manufacturing, or ;3D printing;, is promising to be quick and cost-effective for prototyping these periodic structures.

  10. ANISOTROPY EFFECTS IN SINGLE-ELECTRON TRANSFER BETWEEN LASER-EXCITED ATOMS AND HIGHLY-CHARGED IONS

    NARCIS (Netherlands)

    Recent collision experiments are reviewed in which one-electron transfer between laser excited target atoms and (highly charged) keV-ions has been studied. Especially results showing a dependence of the charge exchange on the initial target orbital alignment are discussed. The question to what

  11. Determination and Comparison of Carbonyl Stretching Frequency of a Ketone in Its Ground State and the First Electronic Excited State

    Science.gov (United States)

    Bandyopadhyay, Subhajit; Roy, Saswata

    2014-01-01

    This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its ground state and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…

  12. Orbital-exchange and fractional quantum number excitations in an f-electron metal, Yb2Pt2Pb

    NARCIS (Netherlands)

    Wu, L.S.; Gannon, W.J.; Zaliznyak, I.A.; Tsvelik, A.M.; Brockmann, M.; Caux, J.-S.; Kim, M.S.; Qiu, Y.; Copley, J.R.D.; Ehlers, G.; Podlesnyak, A.; Aronson, M.C.

    2016-01-01

    Exotic quantum states and fractionalized magnetic excitations, such as spinons in one-dimensional chains, are generally expected to occur in 3d transition metal systems with spin 1/2. Our neutron-scattering experiments on the 4f-electron metal Yb2Pt 2 Pb overturn this conventional wisdom. We observe

  13. A semi-empirical formula for calculation of absolute cross sections for ionization and excitation of atoms by electrons

    NARCIS (Netherlands)

    Vriens, L.

    A simple analytical expression for the absolute ionization and (optically allowed) excitation cross sections, as a function of the electron energy, is “derived”. In this expression there are two parameters. The first one is proportional to the optical oscillator strength and the second one is

  14. Application of relativistic coupled-cluster theory to electron impact excitation of Mg+ in the plasma environment

    Science.gov (United States)

    Sharma, Lalita; Sahoo, Bijaya Kumar; Malkar, Pooja; Srivastava, Rajesh

    2018-01-01

    A relativistic coupled-cluster theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the 3 s 2 S 1/2-3 p 2 P 1/2;3/2 resonance transitions are investigated in the singly charged magnesium (Mg+) ion using this theory. Accuracies of wave functions of Mg+ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg+. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye-Hückel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the 3 p 2 P 3/2-3 s 2 S 1/2 transition is investigated for different incident electron energies.

  15. Charge Migration in Eyring, Walter and Kimball's 1944 Model of the Electronically Excited Hydrogen-Molecule Ion.

    Science.gov (United States)

    Diestler, Dennis J; Hermann, Gunter; Manz, Jörn

    2017-07-20

    In an elementary variational treatment of the electronic structure of H2(+), Eyring, Walter, and Kimball (EWK) serendipitously discovered charge migration (CM) in 1944. Using an analytic expression for the electronic probability density (EPD), they found that if the electron is initially localized on one of the protons (by taking the initial state to be a superposition of the ground and first excited electronic energy eigenstates), then it oscillates adiabatically between fixed protons with a period T inversely proportional to the energy gap between the eigenstates. At the equilibrium internuclear separation, T = 550.9 as. As shown here, the EWK model also yields an analytic formula for the electronic flux density (EFD). While the EPD indicates where the electron is at any instant, the EFD reveals the pathways the electron follows during its migration. Thus, the EFD complements the EPD, providing valuable new insight into the mechanism of CM. The formula for the EFD is a simple product of a time factor and a spatial factor. This factoring exposes a plethora of spatial-temporal symmetry relations which imply novel and surprising properties. An especially significant finding is that, in contrast to multielectron systems, where electron correlation may play a role in CM, in the EWK model of H2(+), CM is due strictly to quantum interference between the ground and first excited electronic states.

  16. Compton scattering artifacts in electron excited X-ray spectra measured with a silicon drift detector.

    Science.gov (United States)

    Ritchie, Nicholas W M; Newbury, Dale E; Lindstrom, Abigail P

    2011-12-01

    Artifacts are the nemesis of trace element analysis in electron-excited energy dispersive X-ray spectrometry. Peaks that result from nonideal behavior in the detector or sample can fool even an experienced microanalyst into believing that they have trace amounts of an element that is not present. Many artifacts, such as the Si escape peak, absorption edges, and coincidence peaks, can be traced to the detector. Others, such as secondary fluorescence peaks and scatter peaks, can be traced to the sample. We have identified a new sample-dependent artifact that we attribute to Compton scattering of energetic X-rays generated in a small feature and subsequently scattered from a low atomic number matrix. It seems likely that this artifact has not previously been reported because it only occurs under specific conditions and represents a relatively small signal. However, with the advent of silicon drift detectors and their utility for trace element analysis, we anticipate that more people will observe it and possibly misidentify it. Though small, the artifact is not inconsequential. Under some conditions, it is possible to mistakenly identify the Compton scatter artifact as approximately 1% of an element that is not present.

  17. Tunable terahertz radiation from arbitrary profile dielectric grating coated with graphene excited by an electron beam

    Science.gov (United States)

    Zhao, Tao; Zhong, Ren-Bin; Hu, Min; Chen, Xiao-Xing; Zhang, Ping; Gong, Sen; Liu, Sheng-Gang

    2015-09-01

    In this paper, the enhanced terahertz radiation transformed from surface plasmon polaritons, excited by a uniformly moving electron bunch, in a structure consisting of a monolayer graphene supported on a dielectric grating with arbitrary profile is investigated. The results show that the grating profile has significant influence on the dispersion curves and radiation characteristics including radiation frequency and intensity. The dependence of dispersion and radiation characteristics on the grating shape for both the symmetric and asymmetric gratings is studied in detail. Moreover, we find that, for an asymmetric grating with certain profile, there exist two different diffraction types, and one of the two types can provide higher radiation intensity comparing to the other one. These results will definitely facilitate the practical application in developing a room-temperature, tunable, coherent and miniature terahertz radiation source. Project supported by the National Basic Research Program of China (Grant No. 2014CB339801), the National Natural Science Foundation of China (Grant Nos. 61231005, 11305030, and 612111076), the Fundamental Research Funds for the Central Universities of China (Grant No. ZYGX2013J058), and the National High-tech Research and Development Project of China (Grant No. 2011AA010204).

  18. Electromagnetic diffraction radiation of a subwavelength-hole array excited by an electron beam.

    Science.gov (United States)

    Liu, Shenggang; Hu, Min; Zhang, Yaxin; Li, Yuebao; Zhong, Renbin

    2009-09-01

    This paper explores the physics of the electromagnetic diffraction radiation of a subwavelength holes array excited by a set of evanescent waves generated by a line charge of electron beam moving parallel to the array. Activated by a uniformly moving line charge, numerous physical phenomena occur such as the diffraction radiation on both sides of the array as well as the electromagnetic penetration or transmission below or above the cut-off through the holes. As a result the subwavelength holes array becomes a radiation array. Making use of the integral equation with relevant Green's functions, an analytical theory for such a radiation system is built up. The results of the numerical calculations based on the theory agree well with that obtained by the computer simulation. The relation among the effective surface plasmon wave, the electromagnetic penetration or transmission of the holes and the diffraction radiation is revealed. The energy dependence of and the influence of the hole thickness on the diffraction radiation and the electromagnetic penetration or transmission are investigated in detail. Therefore, a distinct diffraction radiation phenomenon is discovered.

  19. Effect of ultrasonic excitation on the porosity of glass ionomer cement: a scanning electron microscope evaluation.

    Science.gov (United States)

    Coldebella, Cármen Regina; Santos-Pinto, Lourdes; Zuanon, Angela Cristina Cilense

    2011-01-01

    Ultrasonic excitation (US) was applied to glass ionomer cement (GIC) during early set time to increase the advantageous properties of this material. The aim of this in vitro study was to assess the inner porosity of GIC after US. A total of 16 specimens, for each material, were prepared from high-viscosity GIC Fuji IX GP, Ketac Molar, and Ketac Molar Easymix. Half of these specimens (n = 8) received 30 s of US during the initial cement setting. After completion of the material setting, specimens were fractured and observed by scanning electronic microscopy to quantitatively assay porosity inside the material using Image J software. Statistical data analysis revealed that US reduced the porosity for all tested materials (P ≤ 0.05). The following reductions (expressed in percentages) were achieved: Fuji IX--from 3.9% to 2.8%; Ketac Molar Easy Mix--from 4.4% to 2.6%, and Ketac Molar--from 2.4% to 1.6%. Under the tested conditions, US was an effective method for porosity reduction inside the material. © 2010 Wiley-Liss, Inc.

  20. Addressing the electronic properties of III-V nanowires by photoluminescence excitation spectroscopy

    Science.gov (United States)

    De Luca, M.

    2017-02-01

    Semiconductor nanowires (NWs) have been attracting an increasing interest in the scientific community. This is due to their peculiar filamentary shape and nanoscale diameter, which renders them versatile and cost-effective components of novel technological devices and also makes them an ideal platform for the investigation of a variety of fascinating physical effects. Absorption spectroscopy is a powerful and non-destructive technique able to provide information on the physical properties of the NWs. However, standard absorption spectroscopy is hard to perform in NWs, because of their small volume and the presence of opaque substrates. Here, we demonstrate that absorption can be successfully replaced by photoluminescence excitation (PLE). First, the use of polarization-resolved PLE to address the complex and highly-debated electronic band structure of wurtzite GaAs and InP NWs is shown. Then, PLE is used as a statistically-relevant method to localize the presence of separate wurtzite and zincblende NWs in the same InP sample. Finally, a variety of resonant exotic effects in the density of states of In x Ga1-x As/GaAs core/shell NWs are highlighted by high-resolution PLE. , which features invited work from the best early-career researchers working within the scope of J. Phys. D. This project is part of the Journal of Physics’ series 50th anniversary celebrations in 2017. Marta De Luca was selected by the Editorial Board of J. Phys. D as a Leader.

  1. The generation of stationary π-electron rotations in chiral aromatic ring molecules possessing non-degenerate excited states.

    Science.gov (United States)

    Yamaki, Masahiro; Teranishi, Yoshiaki; Nakamura, Hiroki; Lin, Sheng Hsien; Fujimura, Yuichi

    2016-01-21

    The electron angular momentum is a fundamental quantity of high-symmetry aromatic ring molecules and finds many applications in chemistry such as molecular spectroscopy. The stationary angular momentum or unidirectional rotation of π electrons is generated by the excitation of a degenerated electronic excited state by a circularly-polarized photon. For low-symmetry aromatic ring molecules having non-degenerate states, such as chiral aromatic ring molecules, on the other hand, whether stationary angular momentum can be generated or not is uncertain and has not been clarified so far. We have found by both theoretical treatments and quantum optimal control (QOC) simulations that a stationary angular momentum can be generated even from a low-symmetry aromatic ring molecule. The generation mechanism can be explained in terms of the creation of a dressed-state, and the maximum angular momentum is generated by the dressed state with an equal contribution from the relevant two excited states in a simple three-electronic state model. The dressed state is formed by inducing selective nonresonant transitions between the ground and each excited state by two lasers with the same frequency but having different polarization directions. The selective excitation can be carried out by arranging each photon-polarization vector orthogonal to the electronic transition moment of the other transition. We have successfully analyzed the results of the QOC simulations of (P)-2,2'-biphenol of axial chirality in terms of the analytically determined optimal laser fields. The present findings may open up new types of chemical dynamics and spectroscopy by utilizing strong stationary ring currents and current-induced magnetic fields, which are created at a local site of large compounds such as biomolecules.

  2. On the calculation of Δ for electronic excitations in time-dependent density-functional theory

    Science.gov (United States)

    Myneni, Hemanadhan; Casida, Mark E.

    2017-04-01

    Excited states are often treated within the context of time-dependent (TD) density-functional theory (DFT), making it important to be able to assign the excited spin-state symmetry. While there is universal agreement on how Δ , the difference between for ground and excited states, should be calculated in a wave-function-like formalism such as the Tamm-Dancoff approximation (TDA), confusion persists as to how to determine the spin-state symmetry of excited states in TD-DFT. We try to clarify the origins of this confusion by examining various possibilities for the parameters (σ1 ,σ2) in the formula

  3. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.

    Science.gov (United States)

    Loco, Daniele; Polack, Étienne; Caprasecca, Stefano; Lagardère, Louis; Lipparini, Filippo; Piquemal, Jean-Philip; Mennucci, Benedetta

    2016-08-09

    A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent relaxation of both the MM induced dipoles and the QM electronic density, is used for ground state energies and extended to electronic excitations in the framework of time-dependent density functional theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET(30) scale is presented. The results show that the QM/AMOEBA model not only properly describes specific and bulk effects in the ground state but it also correctly responds to the large change in the solute electronic charge distribution upon excitation.

  4. Molecular Dynamics Simulation of Strong Shock Waves Propagating in Dense Deuterium With the Effect of Excited Electrons

    CERN Document Server

    Liu, Hao; Kang, Wei; Zhang, Ping; Duan, Huiling; He, X T

    2016-01-01

    We present a molecular dynamics simulation of shock waves propagating in dense deuterium with the electron force field method [J. T. Su and W. A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)], which explicitly takes the excitation of electrons into consideration. Non-equilibrium features associated with the excitation of electrons are systematically investigated. We show that chemical bonds in D$_2$ molecules lead to a more complicated shock wave structure near the shock front, compared with the results of classical molecular dynamics simulation. Charge separation can bring about accumulation of net charges on the large scale, instead of the formation of a localized dipole layer, which might cause extra energy for the shock wave to propagate. In addition, the simulations also display that molecular dissociation at the shock front is the major factor corresponding to the "bump" structure in the principal Hugoniot. These results could help to build a more realistic picture of shock wave propagation in fuel mater...

  5. Calculation of Ground State Rotational Populations for Kinetic Gas Homonuclear Diatomic Molecules including Electron-Impact Excitation and Wall Collisions

    Energy Technology Data Exchange (ETDEWEB)

    David R. Farley

    2010-08-19

    A model has been developed to calculate the ground-state rotational populations of homonuclear diatomic molecules in kinetic gases, including the effects of electron-impact excitation, wall collisions, and gas feed rate. The equations are exact within the accuracy of the cross sections used and of the assumed equilibrating effect of wall collisions. It is found that the inflow of feed gas and equilibrating wall collisions can significantly affect the rotational distribution in competition with non-equilibrating electron-impact effects. The resulting steady-state rotational distributions are generally Boltzmann for N≥3, with a rotational temperature between the wall and feed gas temperatures. The N=0,1,2 rotational level populations depend sensitively on the relative rates of electron-impact excitation versus wall collision and gas feed rates.

  6. Electron capture into excited projectile states in 6-100 keV Ne/sup 4 +/-Ne collisions

    Energy Technology Data Exchange (ETDEWEB)

    Nikulin, V.K.; Gordeev, Yu.S.; Samoylov, A.V. (AN SSSR, Leningrad. Fiziko-Tekhnicheskij Inst.); Dijkkamp, D.; Heer, F.J. de (FOM-Instituut voor Atoom-en Molecuulfysica, Amsterdam (Netherlands))

    1984-11-14

    The collision system Ne/sup 4 +/-Ne has been studied both theoretically and experimentally. The cross section for one-electron capture into Ne/sup 3 +/(3s,3p) subshells has been determined in the velocity range 0.1-0.5 au by measuring the VUV photons emitted by these excited states. The cross sections for one- and two-electron capture into 3s, 3p subshells were calculated using a multichannel Landau-Zener model. Good agreement exists between experimental and theoretical results for one-electron capture.

  7. Role of two-electron processes in the excitation-ionization of lithium atoms by fast ion impact

    OpenAIRE

    Kirchner, T.; Khazai, N.; Gulyás, L.

    2015-01-01

    We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \\textit{et al.}, Phys. Rev. Lett. \\textbf{109}, 113202 (2012)]. Starting from an independent-electron model based on determinantal wave functions and using single-electron basis generator method and continuum distorted-wave with eikonal initial-state calculations we show that pure single ionization of a lithium $K$-shell electron is...

  8. Search for Excited or Exotic Electron Production Using the Dielectron + Photon Signature at CDF in Run II

    Energy Technology Data Exchange (ETDEWEB)

    Gerberich, Heather Kay [Duke Univ., Durham, NC (United States)

    2004-01-01

    The author presents a search for excited or exotic electrons decaying to an electron and a photon with high transverse momentum. An oppositely charged electron is produced in association with the excited electron, yielding a final state dielectron + photon signature. The discovery of excited electrons would be a first indication of lepton compositeness. They use ~ 202 pb-1 of data collected in p$\\bar{p}$ collisions at √s = 1.96 TeV with the Collider Detector at Fermilab during March 2001 through September 2003. The data are consistent with standard model expectations. Upper limits are set on the experimental cross-section σ($\\bar{p}$p → ee* → eeγ) at the 95% confidence level in a contact-interaction model and a gauge-mediated interaction model. Limits are also presented as exclusion regions in the parameter space of the excited electron mass (Me*) and the compositeness energy scale (Λ). In the contact-interaction model, for which there are no previously published limits, they find Me* < 906 GeV is excluded for Me* = Λ. In the gauge-mediated model, the exclusion region in the Me* versus the phenomenological coupling f/Λ parameter space is extended to M{sub e*} < 430 GeV for f/Λ ~ 10-2 GeV-1. In comparison, other experiments have excluded Me* < 280 GeV for f/Λ ~ 10-2 GeV-1.

  9. Half-Collision Studies of Excited Metal Atom - Molecule Interactions

    Science.gov (United States)

    Kleiber, P. D.; Chen, J.; Wong, T. H.

    1998-05-01

    We report on state-resolved studies of excited state molecular dynamics, including both reactive and nonreactive (energy transfer) processes using half-collision techniques. Scattering state spectroscopy is used to investigate electronic orbital alignment effects on the reactive quenching of excited p-state alkali and alkaline earth metal atoms in collisions with hydrogen and methane. These experiments give information about the shape of the Born-Oppenheimer potential energy surfaces for the collision complex, and about the nonadiabatic interactions that couple the surfaces. Experimental results indicate two distinct reaction mechanisms are operative in the alkali metal-hydrogen quenching system. In complementary experiments, the spectroscopy and dissociation dynamics of weakly bound metal ion-hydrocarbon bimolecular complexes are studied using photofragmentation spectroscopic techniques in a tandem time-of- flight mass spectrometer. Results suggest that the quenching mechanism involves metal ion activation of the hydrocarbon bonds througha bond- stretch insertion process.

  10. Electron-lattice energy relaxation in laser-excited thin-film Au-insulator heterostructures studied by ultrafast MeV electron diffraction

    Directory of Open Access Journals (Sweden)

    K. Sokolowski-Tinten

    2017-09-01

    Full Text Available We apply time-resolved MeV electron diffraction to study the electron-lattice energy relaxation in thin film Au-insulator heterostructures. Through precise measurements of the transient Debye-Waller-factor, the mean-square atomic displacement is directly determined, which allows to quantitatively follow the temporal evolution of the lattice temperature after short pulse laser excitation. Data obtained over an extended range of laser fluences reveal an increased relaxation rate when the film thickness is reduced or the Au-film is capped with an additional insulator top-layer. This behavior is attributed to a cross-interfacial coupling of excited electrons in the Au film to phonons in the adjacent insulator layer(s. Analysis of the data using the two-temperature-model taking explicitly into account the additional energy loss at the interface(s allows to deduce the relative strength of the two relaxation channels.

  11. Exogenous quinones inhibit photosynthetic electron transfer in Chloroflexus aurantiacus by specific quenching of the excited bacteriochlorophyll c antenna

    DEFF Research Database (Denmark)

    Frigaard, N-U; Tokita, S; Matsuura, K

    1999-01-01

    -hydroxy-1,4-naphthoquinone, or 4 microM 2-acetyl-3-methyl-1,4-naphthoquinone. Between 25 and 100 times higher quinone concentrations were needed to quench BChl a fluorescence to a similar extent. These quinones also efficiently inhibited flash-induced cytochrome c oxidation when BChl c was excited......, but not when BChl a was excited. The quenching of BChl c fluorescence induced by these quinones correlated with the inhibition of flash-induced cytochrome c oxidation. We concluded that the quinones inhibited electron transfer in the reaction center by specifically quenching the excitation energy in the BChl c...... antenna. Our results provide a model system for studying the redox-dependent antenna quenching in green sulfur bacteria because the antennas in these bacteria inherently exhibit a sensitivity to O(2) similar to the quinone-supplemented cells of Cfx. aurantiacus....

  12. The Role of Electron Excitation and Nature of Molecular Gas in Cluster Central Elliptical Galaxies

    Science.gov (United States)

    Lim, Jeremy; Dinh-V-Trung; Vrtilek, Jan; David, Laurence P.; Forman, William

    2017-11-01

    We present observations in CO (3-2) that, combined with previous observations in CO (2-1), constrain the physical properties of the filamentary molecular gas in the central ˜6.5 kpc of NGC 1275, the central giant elliptical galaxy of the Perseus Cluster. We find this molecular gas to have a temperature ≳ 20 K and a density ˜ {10}2{--}{10}4 {{cm}}-3, typically warmer and denser than the bulk of Giant Molecular Clouds (GMCs) in the Galaxy. Bathed in the harsh radiation and particle field of the surrounding intracluster X-ray gas, the molecular gas likely has a much higher ionization fraction than that of GMCs. For an ionization fraction of ˜10-4, similar to that of Galactic diffuse (≲ 250 {{cm}}-3) partially molecular clouds that emit in HCN (1-0) and HCO+ (1-0), we show that the same gas traced in CO can produce the previously reported emissions in HCN (3-2), HCO+ (3-2), and CN (2-1) from NGC 1275; the dominant source of excitation for all the latter molecules is collisions with electrons. For the molecular filaments to not collapse, as evidenced by their lack of star formation, they must consist of thin strands that have cross-sectional radii ≲0.2-2 pc if supported solely by thermal gas pressure; larger radii are permissible if turbulence or poloidal magnetic fields provide additional pressure support. We point out that the conditions required to relate CO luminosities to molecular gas masses in our Galaxy are unlikely to apply in cluster central elliptical galaxies. Rather than being virialized structures analogous to GMCs, we propose that the molecular gas in NGC 1275 comprises pressure-confined structures created by turbulent flows.

  13. Excitation of plasma waves by unstable photoelectron and thermal electron populations on closed magnetic field lines in the Martian ionosphere

    Directory of Open Access Journals (Sweden)

    N. Borisov

    2005-06-01

    Full Text Available It is argued that anisotropic electron pitch angle distributions in the closed magnetic field regions of the Martian ionosphere gives rise to excitation of plasma instabilities. We discuss two types of instabilities that are excited by two different populations of electrons. First, the generation of Langmuir waves by photoelectrons with energies of the order of 10eV is investigated. It is predicted that the measured anisotropy of their pitch angle distribution at the heights z≈400km causes excitation of waves with frequencies f~30kHz and wavelengths λ~30m. Near the terminators the instability of the electrostatic waves with frequencies of the order of or less than the electron gyrofrequency exited by thermal electrons is predicted. The typical frequencies of these waves depend on the local magnitude of the magnetic field and can achieve values f~3-5kHz above strong crustal magnetic fields.

  14. Theoretical Studies of Possible Synthetic Routes for the High Energy Density Material Td N4: Excited Electronic States

    Science.gov (United States)

    Lee, Timothy J.; Dateo, Christopher E.

    2001-01-01

    Vertical electronic excitation energies for single states have been computed for the high energy density material (HEDM) Td N4 in order to assess possible synthetic routes that originate from excited electronic states of N2 molecules. Several ab initio theoretical approaches have been used, including complete active space self-consistent field (CASSCF), state averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D)) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD), which is the highest level of theory employed. Standard double zeta polarized (DZP) and triple zeta double polarized (TZ2P) one-particle basis sets were used. The CASSCF calculations are found to overestimate the excitation energies, while the SA-CASSCF approach rectifies this error to some extent, but not completely. The accuracy of the CIS calculations varied depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results are in generally good agreement. Based on the LRCCSD calculations, the lowest six excited singlet states are 9.35(l(sup)T1), 10.01(l(sup)T2), 10.04(1(sup)A2), 10.07(1(sup)E), 10.12(2(sup)T1), and 10.42(2(sup)T2) eV above the ground state, respectively. Comparison of these excited state energies with the energies of possible excited states of N2+N2 fragments, leads us to propose that the most likely synthetic route for Td N4 involving this mechanism arises from combination of two bound quintet states of N2.

  15. Relativistic and correlation effects in electron impact excitation of forbidden transitions of OII

    Energy Technology Data Exchange (ETDEWEB)

    Montenegro, Maximiliano [Department of Astronomy, Ohio State University, Columbus, OH 43210 (United States); Department of Education, Ohio State University, Columbus, OH 43210 (United States); Eissner, Werner [Institut fuer Theoretische Physik, Teilinstitut 1, 70550 Stuttgart (Germany); Nahar, Sultana N [Department of Astronomy, Ohio State University, Columbus, OH 43210 (United States); Pradhan, Anil K [Department of Astronomy, Ohio State University, Columbus, OH 43210 (United States)

    2006-04-28

    We investigate relativistic and correlation effects in electron impact excitation of singly ionized oxygen using the Breit-Pauli R-matrix method. The intermediate coupling close-coupling calculations are carried out using a 16-level target representation dominated by the electronic configurations 1s{sup 2}2s{sup 2}2p{sup 3}, 1s{sup 2}2s2p{sup 4}, 1s{sup 2}2s{sup 2}2p{sup 2}3s. Resonance structures are delineated in detail to ascertain the effect on averaged collision strengths. Convergence of the partial wave summation is ensured for non-dipole transitions in the R-matrix calculations. The present results differ significantly from the similar Breit-Pauli R-matrix calculations by McLaughlin and Bell (1998 J. Phys. B: At. Mol. Opt. Phys. 31 4317-29), but are essentially in agreement with the LS coupling results of Pradhan (1976a J. Phys. B: At. Mol. Opt. Phys. 9 433-43, 1976b Mon. Not. R. Astron. Soc. 177 31-8). A comprehensive study of the detailed energy behaviour of all forbidden transitions among the five levels of the ground configuration, i.e. 2s2p{sup 3}({sup 4}S{sup o}{sub 3/2}, {sup 2}D{sup o}{sub 5/2,3/2}, {sup 2}P{sup o}{sub 3/2,1/2}) shows that the finestructure collision strengths do not significantly depart from the values obtained from a purely LS {yields} LSJ transformation, and relativistic effects are therefore small. We find that the Maxwellian-averaged effective collision strengths for the ten transitions also differ from the previous work, most likely due to more extensive delineation of resonances in the present work. However, the differences are largely systematic and therefore the OII line intensity ratios are not significantly affected. We also obtain an excellent agreement between the present-calculated cross sections for the {sup 4}S{sup o} - {sup 2}D{sup o} transition and the experimental merged beam measurements.

  16. Dual electron transfer pathways from the excited C60 radical anion: enhanced reactivities due to the photoexcitation of reaction intermediates.

    Science.gov (United States)

    Fujitsuka, Mamoru; Ohsaka, Tatsuya; Majima, Tetsuro

    2015-12-14

    In the present study, electron transfer (ET) processes from excited radical anions have been investigated using dyad molecules including C60. The deactivation process of excited C60˙(-), including the internal conversion from the D1 to the D0 state and the cooling process of the vibrationally hot ground state (D), was observed spectroscopically for the first time. These processes could be unambiguously distinguished by the observation of the stimulated emission from the D1 state. The intramolecular ET processes from the excited C60˙(-) were confirmed by the transient absorption spectra. Clearly, both D1 and D states acted as precursors for the ET, i.e., dual ET pathways were confirmed. The driving force dependence of the ET rates was well characterized by the Marcus theory, which revealed that the forward ET processes are located at the top region of the Marcus parabola. In addition, the ET from the excited imide radical anion to C60 and that from the ground state C60˙(-) to imide were examined. The ET rate from the excited imide radical anion and that from ground state C60˙(-) did not follow the Marcus parabola estimated for the ET from the excited C60˙(-). The observed difference can be attributed to the difference in the energy required to form the reduced spacer (Δ) in the superexchange mechanism. Because the Δ value tends to become smaller for ET processes from excited radical ions, fast and efficient ET processes are expected from these states as demonstrated in the present study.

  17. Properties of electronically excited states of four squaraine dyes and their complexes with fullerene C70: A theoretical investigation

    Science.gov (United States)

    Zhang, Jian; Li, Tingyu

    2017-09-01

    Solar cells sensitized by polypyridyl Ru(II) complexes exhibit relatively high efficiency, however those photo-sensitizers did not absorb the photons in the far-red and near-infrared region. At present, squaraine dyes have received considerable attention as their attractively intrinsic red light absorption and unusual high molar extinction coefficient. Here we applied density functional theory and time dependent density functional theory to investigate the properties of electronically excited states of four squaraine dyes and their complexes with fullerene C70. The influences of different functionals, basis sets and solvent effects are evaluated. To understand the photophysical properties, the investigations are basing on a classification method which splits the squaraine dyes and their complexes with fullerene C70 into two units to characterize the intramolecular density distribution. We present the signatures of their electronically excited states which are characterized as local excitation or charge-transfer excitation. The relationship between open-circuit voltage and the number of intramolecular hydrogen bonds in squaraine dyes are discussed.

  18. Approximate inclusion of triple excitations in combined coupled cluster/molecular mechanics: Calculations of electronic excitation energies in solution for acrolein, water, formamide, and n-methylacetamide

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Gras, Eduard Matito; Kongsted, Jacob

    2010-01-01

    Electronic excitation energies are often significantly affected by perturbing surroundings such as, for example, solvent molecules. Correspondingly, for an accurate comparison between theory and experiment, the inclusion of solvent effects in high-level theoretical predictions is important. Here,...... as liquid water, demonstrating how a systematic inclusion of many different effects leads to good agreement with experimental values. In doing so we also illustrate the theoretical challenges involved when investigating UV properties of solvated molecules....... and a solvent described by polarizable MM methods. The CCSDR(3)/MM includes triples effects in a computational tractable noniterative fashion. The resulting approach allows for both high-accuracy inclusion of triples effects and inclusion of solute−solvent interactions with polarization effects, as well...

  19. Final Technical Report [Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

    Energy Technology Data Exchange (ETDEWEB)

    Saad, Yousef

    2014-03-19

    The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods or Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.

  20. Excited Electronic and Vibrational State Decomposition of Energetic Materials and Model Systems on Both Nanosecond and Femtosecond Time Scales

    Science.gov (United States)

    2014-07-22

    The Journal of Chemical Physics , ( 2012): 0. doi: 10.1063/1.4752654 Atanu Bhattacharya, Yuanqing Guo, Elliot R. Bernstein. A comparison of the decomposition of electronically excited nitro-containing molecules with energetic moieties C–NO2, N–NO2, and O–NO2, The Journal of Chemical Physics , ( 2012): 0. doi: 10.1063/1.3668139 Yuanqing Guo, Atanu Bhattacharya, Elliot R. Bernstein. Ultrafast S1 to S0 Internal Conversion Dynamics for Dimethylnitramine through a Conical

  1. Scaling behavior of the Compton profile of alkali metals

    Science.gov (United States)

    Sekania, Michael; Appelt, Wilhelm H.; Benea, Diana; Ebert, Hubert; Vollhardt, Dieter; Chioncel, Liviu

    2018-01-01

    The contribution of the valence electrons to the Compton profiles of the crystalline alkali metals is calculated using density functional theory. We show that the Compton profiles can be modeled by a q-Gaussian distribution, which is characterized by an anisotropic, element dependent parameter q. Thereby we derive an unexpected scaling behavior of the Compton profiles of all alkali metals.

  2. Vibrational excitations in the paired phases of a two-dimensional electron crystal in a perpendicular magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Asgari, R.; Polini, M.; Carnevale, V.; Tosi, M.P

    2003-08-01

    We evaluate the elementary excitations of both spin-singlet and spin-triplet paired crystalline phases of a two-dimensional system of electrons in a perpendicular magnetic field. We use the harmonic Hamiltonian derived from a truncation of the intercell interactions at dipolar terms and treat it within a circular-cell approximation. At this level the excitations are of two types, i.e. a discrete spectrum of localized vibrorotational modes and a continuum of dispersive magneto-oscillations. The eigenfunctions and eigenfrequencies of the intracell dynamics depend on a single parameter, which contains the electron density and the magnetic length, and are exhibited as functions of this parameter for various sets of values of the radial and angular-momentum quantum numbers. The propagating excitations describe collective oscillations of the centre of mass of the electron pairs and derive, as in the usual unpaired crystal phase, from the magnetic-field-induced shifts of plasmons and transverse phonons of the crystal in zero field. Several illustrations of their dispersion curves are given. Possible extensions of the theory to include anharmonicity and higher intercell couplings are briefly discussed.

  3. Fabrication of bright and thin Zn₂SiO₄ luminescent film for electron beam excitation-assisted optical microscope.

    Science.gov (United States)

    Furukawa, Taichi; Kanamori, Satoshi; Fukuta, Masahiro; Nawa, Yasunori; Kominami, Hiroko; Nakanishi, Yoichiro; Sugita, Atsushi; Inami, Wataru; Kawata, Yoshimasa

    2015-07-13

    We fabricated a bright and thin Zn₂SiO₄ luminescent film to serve as a nanometric light source for high-spatial-resolution optical microscopy based on electron beam excitation. The Zn₂SiO₄ luminescent thin film was fabricated by annealing a ZnO film on a Si₃N₄ substrate at 1000 °C in N₂. The annealed film emitted bright cathodoluminescence compared with the as-deposited film. The film is promising for nano-imaging with electron beam excitation-assisted optical microscopy. We evaluated the spatial resolution of a microscope developed using this Zn₂SiO₄ luminescent thin film. This is the first report of the investigation and application of ZnO/Si₃N₄ annealed at a high temperature (1000 °C). The fabricated Zn₂SiO₄ film is expected to enable high-frame-rate dynamic observation with ultra-high resolution using our electron beam excitation-assisted optical microscopy.

  4. Electronic excitation induced hydrogen-bond adjustment and lattice control in organic-inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study.

    Science.gov (United States)

    Wang, Mo-Ran; Ren, Xiang-Yang; Li, Xian-Bin; Chen, Nian-Ke; Sun, Hong-Bo

    2017-10-04

    The organic-inorganic hybrid perovskite has become a new type of semiconductor for low cost and highly efficient solar cells. However, the mechanism of interactions between the organic cation and the inorganic framework is still not completely clear under optical electronic excitation. In this work, we employ first-principles molecular dynamics with electronic excitation effects to prove that the hydrogen-bond interaction between the molecular cation and the inorganic lattice can be readily adjusted by several-percentage-valence-electron excitations in cubic CH3NH3PbI3. While the hydrogen-bond interaction causes serious lattice distortions, the electronic excitation can recover the lattice symmetry largely by weakening hydrogen bonding. The study offers atomic dynamics to understand the excitation process in the organic-inorganic hybrid perovskite semiconductor.

  5. Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systems.

    Science.gov (United States)

    Huo, Pengfei; Coker, David F

    2012-03-21

    Two-dimensional photon-echo experiments indicate that excitation energy transfer between chromophores near the reaction center of the photosynthetic purple bacterium Rhodobacter sphaeroides occurs coherently with decoherence times of hundreds of femtoseconds, comparable to the energy transfer time scale in these systems. The original explanation of this observation suggested that correlated fluctuations in chromophore excitation energies, driven by large scale protein motions could result in long lived coherent energy transfer dynamics. However, no significant site energy correlation has been found in recent molecular dynamics simulations of several model light harvesting systems. Instead, there is evidence of correlated fluctuations in site energy-electronic coupling and electronic coupling-electronic coupling. The roles of these different types of correlations in excitation energy transfer dynamics are not yet thoroughly understood, though the effects of site energy correlations have been well studied. In this paper, we introduce several general models that can realistically describe the effects of various types of correlated fluctuations in chromophore properties and systematically study the behavior of these models using general methods for treating dissipative quantum dynamics in complex multi-chromophore systems. The effects of correlation between site energy and inter-site electronic couplings are explored in a two state model of excitation energy transfer between the accessory bacteriochlorophyll and bacteriopheophytin in a reaction center system and we find that these types of correlated fluctuations can enhance or suppress coherence and transfer rate simultaneously. In contrast, models for correlated fluctuations in chromophore excitation energies show enhanced coherent dynamics but necessarily show decrease in excitation energy transfer rate accompanying such coherence enhancement. Finally, for a three state model of the Fenna-Matthews-Olsen light

  6. Three-body recombination and dynamics of electrons and excited states in the low-pressure argon afterglow

    Science.gov (United States)

    Tsankov, Tsanko Vaskov; Johnsen, Rainer; Czarnetzki, Uwe

    2016-09-01

    The afterglow phase occurs naturally during the power-off period in pulsed low-pressure plasmas and in atmospheric pressure ns discharges. During that period the electron energy rapidly declines and the charged particles are lost due to diffusion and recombination. In low-pressure discharges the dominant process is three-body recombination (TBR) of Ar+ ions with electrons. It leads to complex dynamics of the excited states, dominated by collisional-radiative cascades that eventually repopulate the metastable states. In this contribution the afterglow dynamics of an argon discharge is analyzed in detail to elucidate the roles played by the various processes. An analytical model for the fast drop of the electron energy by evaporative cooling and electron-ion collisions is combined with a time-dependent collisional radiative model for the atomic excited states that numerically solves the electron energy and density balance equations. By including further gas heating and cooling, the model leads to excellent agreement with experiments utilizing different diagnostic techniques, and hence gives insight into the interplay of the various processes in the afterglow. Work Supported by the DFG (Grant No. TS 307/1-1).

  7. Contribution of electronically excited states to the radiation chemistry of organic systems. Progress report, September 1, 1978-August 31, 1979

    Energy Technology Data Exchange (ETDEWEB)

    Lipsky, S.

    1979-01-01

    The effect of n-perfluorohexane to quench both the emission and photoionization current of N,N,N',N'-tetramethyl-p-phenylenediamine (TMPD) in isooctane and in tetramethylsilane has been shown to be consistent with an interaction of perfluorohexane with some relatively long-lived, coherently excited state of TMPD that is generated at the photoionization threshold and which decays either to the emitting state of TMPD or to a geminate ion-pair. The 0/sup 0/ and 90/sup 0/ electron impact spectra of the stable isomers of C/sub 3/, C/sub 4/, and C/sub 5/ saturated hydrocarbons are being determined. Preliminary results show large structural effects on the lowest Rydberg singlet-triplet splittings. Two photon excited emission spectra of decalin, bicyclohexyl, and cyclohexane have been observed in good agreement with previously reported one-photon spectra. A weak emission from propylene has also been detected. From measurement of the photosensitized singlet emission of p-xylene by bicyclohexyl excited at 1740 A, it appears that the bicyclohexyl triplet contributes importantly to the sensitization. Also previously reported deviations from Stern-Volmer behavior in the fast-electron-excited process are found too in the photo-excited process (at 1740 A) and therefore cannot be attributed exclusively to ionic processes. The much larger ratio of excimer to monomer intensity in polystyrene as compared to neat liquid benzene appears to be due mainly to a reduced entropy of dissociation of the excimer when the phenyls are tied to the polymer backbone. Excimers formed therefore from distant phenyl groups may manifest themselves at high quencher concentrations and thus provide a new technique for probing polymer conformation.

  8. Electron correlation in the 3 (1)Sigma(g)+ and 2 (1)Sigma(u)+ excited state lithium molecule.

    Science.gov (United States)

    Wang, Jian; Zhang, Lei; Wang, Yu; Ugalde, Jesus M

    2006-12-21

    Electron correlation effects in the two excited states of Li(2), 3 (1)Sigma(g) (+) and 2 (1)Sigma(u) (+), one with a shelf shape and another with double minima in their potential energy curves, have been studied with the aid of the calculated electron pair density distribution as a function of the internuclear distance and the analysis of the natural orbitals. Both states show increased electron pair densities at intermediate interelectronic distances around the second minimum of their potential energy curves. Since the bond breaks homolitically this observation runs contrary to regular expectations. Analysis of the electron pair density distributions and the natural orbitals provides mechanisms to account for this abnormal behavior.

  9. Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Degao; Yang, Yang; Zhang, Peng [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Yang, Weitao, E-mail: weitao.yang@duke.edu [Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708 (United States)

    2014-12-07

    In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N{sup 4}). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as 〈S{sup ^2}〉 are also developed and tested.

  10. Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations

    Science.gov (United States)

    Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao

    2014-12-01

    In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N4). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as < hat{S}2rangle are also developed and tested.

  11. R-matrix electron-impact excitation data for B-like Si and its application in cool stars

    Science.gov (United States)

    Liang, G. Y.; Whiteford, A. D.; Badnell, N. R.

    2009-06-01

    We present the results of an intermediate coupling frame-transformation R-matrix calculation for the electron-impact excitation of Si9+. The target and close-coupling expansions are both taken to be the 125 fine-structure levels (58 LS terms) belonging to the configurations 2sx2py (x+y = 3) and 2sα2pβ3l (α+β = 2, l = s, p, and d). Due to the additional resonances included in our calculation, we find significant differences at low temperatures with the widely used n = 2 to 2 excitation rates, also obtained with the R-matrix method, as well as with the n = 2 to 3 excitation rates calculated by using the distorted wave (DW) approximation. We present a list of prominent transition lines and comparisons with SERTS and Hinode/EIS EUV spectra of the solar corona, SUMER observations for the quiet sun, as well as Chandra LETG and Rocket soft X-ray spectra of the Procyon corona and solar flares, respectively. Line emissivities of some transitions are enhanced up to 40% when compared with those obtained from using the previous atomic data at the same electron density (1.6 × 109 cm-3) and temperature (1.3 × 106 K). The comparison with Chandra LETG observation of Procyon reveals that the 3s-2p line flux was significantly underestimated (by a factor of 4-5) in previous analyses. Some EUV and soft X-ray emission line ratios are n_e-sensitive and T_e-insensitive. Estimated electron densities from them shift downwards due to the new resonant-enhanced excitation data used in the present modelling.

  12. Excited electronic states from a variational approach based on symmetry-projected Hartree--Fock configurations

    CERN Document Server

    Jiménez-Hoyos, Carlos A; Scuseria, Gustavo E

    2013-01-01

    Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C$_2$ dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model $C_{2v}$ insertion pathway for BeH$_2$. The variational excited state methodolo...

  13. Circular polarization of X-ray radiation emitted by longitudinally polarized electron impact excitation: Under a screened Coulomb interaction

    Science.gov (United States)

    Chen, Zhan-Bin

    2017-12-01

    Longitudinally polarized electron impact excitation from the ground state 1s2 to the excited state 1s2l (l =s,p) levels of highly charged He-like Fe24+ ions in weakly coupled hot-dense plasmas is investigated using a fully relativistic distorted-wave method. The Debye-Hückel potential is used to describe the plasma screening. Benchmark results such as the total cross sections, the magnetic sublevels cross sections, and the circular polarizations of corresponding X-ray radiations are presented. For the excitation process, results show that the plasma screening has an effect in reducing both the total and magnetic sublevels cross sections. For the de-excitation process, it is found that while the plasma screening as a slightly effect on the circular polarizations of radiations for the 1 s 2 s 3S1 → 1 s21S0,1 s 2 p 3P2 → 1 s21S0 , and 1 s 2 p 1P1 → 1 s21S0 transition lines, it gives a substantial contribution for the same properties of the 1 s 2 p 3P1 → 1 s21S0 line.

  14. Surface-catalyzed recombination into excited electronic, vibrational, rotational, and kinetic energy states: A review

    Science.gov (United States)

    Kofsky, I. L.; Barrett, J. L.

    1985-01-01

    Laboratory experiments in which recombined CO, CO2, D2O, OH, N2, H2, and O2 molecules desorb from surfaces in excited internal and translational states are briefly reviewed. Unequilibrated distributions predominate from the principally catalytic metal substrates so far investigated. Mean kinetic energies have been observed up to approx. 3x, and in some cases less than, wall-thermal; the velocity distributions generally vary with emission angle, with non-Lambertian particle fluxes. The excitation state populations are found to depend on surface impurities, in an as yet unexplained way.

  15. Electronically excited states of vitamin B12 and methylcobalamin: theoretical analysis of absorption, CD, and MCD data.

    Science.gov (United States)

    Solheim, Harald; Kornobis, Karina; Ruud, Kenneth; Kozlowski, Pawel M

    2011-02-03

    Linear and quadratic response time-dependent density functional theory (TD-DFT) has been applied to investigate absorption (Abs), circular dichroism (CD), and magnetic CD (MCD) spectra of cyanocobalamin (CNCbl) and methylcobalamin (MeCbl). Although electronically excited states of both cobalamins have been probed by applying different experimental techniques, their exact nature remains poorly understood from an electronic structure point of view. Recent theoretical studies have revealed a lot of relevant information about their properties but also left some unresolved issues related to the nature of individual transitions. In this contribution, not only Abs but also CD and MCD spectra of both cobalamins were computed for direct comparison with experiment. The results were evaluated with respect to the choice of exchange-correlation functional, basis set, and the environment (gas phase or solvent) used in the calculation. Taking into account the complexity of the CNCbl and MeCbl systems, reliable agreement between theory and experiment was achieved based on calculations employing the BP86 functional, particularly for the low-energy α/β bands. This spectral range has been traditionally interpreted as a vibrational progression associated with a single electronic excitation, but according to the present analysis for both cobalamins, these bands are best interpreted as consisting of multiple electronic transitions.

  16. Excited singlet (S1) state interactions of calixarenes with chloroalkanes: A combination of concerted and stepwise dissociative electron transfer mechanism

    Science.gov (United States)

    Mohanty, J.; Pal, H.; Nayak, S. K.; Chattopadhyay, S.; Sapre, A. V.

    2002-12-01

    Both steady-state and time-resolved studies in acetonitrile (ACN) solutions show that the excited singlet (S1) states of calixarenes (CX) undergo quenching by chloroalkanes (CA). It has been revealed by characterizing the Cl ions in the photolyzed CX-CA systems in ACN solutions that the quenching occurs due to dissociative electron transfer (DET) mechanism, whereby a C-Cl bond of the CAs undergoes dissociation on acceptance of an electron from excited CX. The bimolecular quenching constants (kq) in the present systems were correlated with the free energy changes for the concerted DET reactions based on a suitable DET theory. Such a correlation results in the recovery of an intramolecular reorganization energy, which is substantially lower to account for the C-Cl bond dissociation energy of the CAs. Comparing present results with those of an another donor-acceptor system (e.g., biphenyldiol-CA systems) where a concerted DET mechanism is applicable, it is inferred that in CX-CA systems both concerted and stepwise DET mechanisms operate simultaneously. It is proposed that the interaction of excited CXs with encaged CAs follows the stepwise mechanism whereas that with the out of cage CAs follows the concerted mechanism.

  17. Dissociative electron attachment to vibrationally excited H{sub 2} molecules involving the {sup 2}{Sigma}{sub g}{sup +} resonant Rydberg electronic state

    Energy Technology Data Exchange (ETDEWEB)

    Celiberto, R., E-mail: r.celiberto@poliba.it [Department of Water Engineering and Chemistry, Polytechnic of Bari, 70125 Bari (Italy); Institute of Inorganic Methodologies and Plasmas, CNR, 70125 Bari (Italy); Janev, R.K., E-mail: r.janev@fz-juelich.de [Macedonian Academy of Sciences and Arts, P.O.B 428, 1000 Skopje (Macedonia, The Former Yugoslav Republic of); Institute of Energy and Climate Research - Plasma Physics, Forschungszentrum Juelich GmbH Association EURATOM-FZJ, Partner in Trilateral Euregio Cluster, 52425 Juelich (Germany); Wadehra, J.M., E-mail: wadehra@wayne.edu [Physics Department, Wayne State University, Detroit, MI 48202 (United States); Tennyson, J., E-mail: j.tennyson@ucl.ac.uk [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

    2012-04-04

    Graphical abstract: Dissociative electron attachment cross sections as a function of the incident electron energy and for the initial vibration levels v{sub i} = 0-5, 10 of the H{sub 2} molecule. Highlights: Black-Right-Pointing-Pointer We calculated electron-hydrogen dissociative attachment cross sections and rates coefficients. Black-Right-Pointing-Pointer Collision processes occurring through a resonant Rydberg state are considered. Black-Right-Pointing-Pointer Cross sections and rates were obtained for vibrationally excited hydrogen molecules. Black-Right-Pointing-Pointer The cross sections exhibit pronounced oscillatory structures. Black-Right-Pointing-Pointer A comparison with the process involving the electron-hydrogen resonant ground state is discussed. - Abstract: Dissociative electron attachment cross sections (DEA) on vibrationally excited H{sub 2} molecule taking place via the {sup 2}{Sigma}{sub g}{sup +} Rydberg-excited resonant state are studied using the local complex potential (LCP) model for resonant collisions. The cross sections are calculated for all initial vibrational levels (v{sub i} = 0-14) of the neutral molecule. In contrast to the previously noted dramatic increase in the DEA cross sections with increasing v{sub i}, when the process proceeds via the X {sup 2}{Sigma}{sub u}{sup +} shape resonance of H{sub 2}, for the {sup 2}{Sigma}{sub g}{sup +} Rydberg resonance the cross sections increase only gradually up to v{sub i} = 3 and then decrease. Moreover, the cross sections for v{sub i} Greater-Than-Or-Slanted-Equal-To 6 exhibit pronounced oscillatory structures. A discussion of the origin of the observed behavior of calculated cross sections is given. The DEA rate coefficients for all v{sub i} levels are also calculated in the 0.5-1000 eV temperature range.

  18. Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods

    NARCIS (Netherlands)

    Send, Robert; Valsson, O.; Filippi, Claudia

    2011-01-01

    The simplest cyanine dye series [H2N(CH)nNH2]+ with n = 1, 3, 5, 7, and 9 appears to be a challenge for all theoretical excited-state methods since the experimental spectra are difficult to predict and the observed deviations cannot be easily explained with standard arguments. We compute here the

  19. Electron impact excitation of the D states of Mg, Ca and Sr atoms ...

    Indian Academy of Sciences (India)

    We have used non-relativistic and relativistic distorted wave approximation methods to study the excitation of the 1 states of magnesium ( = 3), calcium ( = 4) and strontium ( = 5) from the ground 1 state. Calculations have been performed for the complete set of parameters ( , L ~ ⊥ + , L ~ ⊥ − , ~ + , ~ − ) .

  20. Positronium impact ionization of Alkali atoms

    CERN Document Server

    Ghosh, D

    2015-01-01

    Target ionization processes of alkali atoms by Positronium impact are investigated. Calculations are performed in the frame work of model potential formalism using the Coulomb distorted eikonal approximation. Interesting qualitative features are noted both in the scattered Ps and the ejected electron distributions in differential as well as double differential levels of the collision cross sections.

  1. Absolute cross sections for electronic excitation of condensed tetrahydrofuran (THF) by 11-16 eV electrons.

    Science.gov (United States)

    Lemelin, V; Bass, A D; Cloutier, P; Sanche, L

    2016-11-07

    Absolute cross section (CS) data on the interaction of low energy electrons with DNA and its molecular constituents are required as input parameters in Monte-Carlo type simulations, for several radiobiological applications. Previously [V. Lemelin et al., J. Chem. Phys. 144, 074701 (2016)], we measured absolute vibrational CSs for low-energy electron scattering from condensed tetrahydrofuran, a convenient surrogate for the deoxyribose. Here we report absolute electronic CSs for energy losses of between 6 and 11.5 eV, by electrons with energies between 11 and 16 eV. The variation of these CSs with incident electron energy shows no evidence of transient anion states, consistent with theoretical and other experimental results, indicating that initial electron capture leading to DNA strand breaks occurs primarily on DNA bases or the phosphate group.

  2. Photochemistry and electron-transfer mechanism of transition metal oxalato complexes excited in the charge transfer band.

    Science.gov (United States)

    Chen, Jie; Zhang, Hua; Tomov, Ivan V; Ding, Xunliang; Rentzepis, Peter M

    2008-10-07

    The photoredox reaction of trisoxalato cobaltate (III) has been studied by means of ultrafast extended x-ray absorption fine structure and optical transient spectroscopy after excitation in the charge-transfer band with 267-nm femtosecond pulses. The Co-O transient bond length changes and the optical spectra and kinetics have been measured and compared with those of ferrioxalate. Data presented here strongly suggest that both of these metal oxalato complexes operate under similar photoredox reaction mechanisms where the primary reaction involves the dissociation of a metal-oxygen bond. These results also indicate that excitation in the charge-transfer band is not a sufficient condition for the intramolecular electron transfer to be the dominant photochemistry reaction mechanism.

  3. Iron Age Tools: Electron Impact Excitation of the Fe2+ Fine-structure Levels and Their Diagnostic Utility

    Science.gov (United States)

    Qi, Yueying; Loch, Stuart; Pindzola, Michael S.; Stancil, Phillip C.; McLaughlin, Brendan; Ballance, Connor

    2017-06-01

    Fine-structure excitation of low-charged ions is an important process in an enormous variety of astrophysical environments. The dipole-forbidden emission lines between fine-structure levels in the ground term are observed in the far infrared (e.g., 22.9, 33.3, 51.7 $\\mu$m) and are typically an important gas cooling mechanism. R-matrix calculations for electron impact excitation (EIE) of Fe2+ were recently performed by Badnell & Ballance (2014), but only down to 1800 K. Here we apply the Breit-Pauli and Dirac R-matrix methods to compute effective collision strengths from 10 K to 2000 K for EIE of Fe2+. We explore density and temperature diagnostics for various line ratios.Badnell, N. R. & Ballance, C. P. 2014, ApJ, 785, 99This work was partially supported by NASA grant NNX15AE47G.

  4. Interband electronic excitation-assisted atomic-scale restructuring of metal surfaces by nanosecond pulsed laser light

    Science.gov (United States)

    Ernst; Charra; Douillard

    1998-01-30

    Interaction of high-power laser light with materials often causes irreversible damage of the near-surface region. It is shown that copper single-crystal surfaces can be patterned by laser light. Irradiation with green light produced adatoms and vacancies, which self-organized into nanoscale pyramids. This restructuring can be removed by annealing. In contrast to green light, infrared laser irradiation at equivalent absorbed energy density did not produce any structural change. This, for metallic systems, unforeseen spectral difference in laser light action points to a concerted process as the source for structural modification, which involves long-lived primary excitation of localized d-electrons through interband transition together with phonon excitation.

  5. Determination of dipole moment change on the electronic excitation of isolated Coumarin 153 by pendular-state spectroscopy

    Science.gov (United States)

    Kanya, Reika; Ohshima, Yasuhiro

    2003-03-01

    The change (Δ μ) in the permanent dipole moment on the S 1←S 0 electronic excitation is determined for Coumarin 153 (C153) in a molecular beam from the spectral change induced by applying a strong dc electric field up to 200 kV/cm. The comparison of the observed fluorescence excitation spectra under various external fields with the corresponding simulations for a pendular-state molecule yields Δμ=7.1±0.4 D for both the syn and anti conformers of C153. Previous experimental results on Δ μ in the condensed phase, as well as the theoretical predictions reported in the literature, are discussed on the basis of the present value under an isolated condition.

  6. Polarization correlations from electron-impact excitation of multipolarity L=3-5 in 208Pb and 89Y nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Jakubassa-Amundsen, Doris [Mathematics Institute, LMU Munich (Germany)

    2015-07-01

    The DWBA formalism is used to calculate differential excitation cross sections and to predict spin asymmetries for the scattering of spin-polarized electrons from heavy nuclei. Polarization correlations between the incoming and the scattered electron are a sensitive tool to study the various nuclear models inherent in the transition densities. By selecting the lowest 3- and 5- states of 208Pb it is found that the spin asymmetries for elastic and inelastic electron scattering are comparably large as long as the contribution from the current-current interaction is negligible. The investigation of the 89Y nucleus with its large magnetic transition densities shows, however, a strong quenching of the transverse polarization correlations at backward scattering angles.

  7. Research of the Electron Cyclotron Emission with Vortex Property excited by high power high frequency Gyrotron

    Science.gov (United States)

    Goto, Yuki; Kubo, Shin; Tsujimura, Tohru; Takubo, Hidenori

    2017-10-01

    Recently, it has been shown that the radiation from a single electron in cyclotron motion has vortex property. Although the cyclotron emission exists universally in nature, the vortex property has not been featured because this property is normally cancelled out due to the randomness in gyro-phase of electrons and the development of detection of the vortex property has not been well motivated. In this research, we are developing a method to generate the vortex radiation from electrons in cyclotron motion with controlled gyro-phase. Electron that rotates around the uniform static magnetic field is accelerated by right-hand circular polarized (RHCP) radiation resonantly when the cyclotron frequency coincides with the applied RHCP radiation frequency. A large number of electrons can be coherently accelerated in gyro-phase by a RHCP high power radiation so that these electrons can radiate coherent emission with vortex feature. We will show that vortex radiation created by purely rotating electrons for the first time.

  8. Dynamic-Stark-effect-induced coherent mixture of virtual paths in laser-dressed helium: energetic electron impact excitation

    Science.gov (United States)

    Agueny, Hicham; Makhoute, Abdelkader; Dubois, Alain

    2017-06-01

    We theoretically investigate quantum virtual path interference caused by the dynamic Stark effect in bound-bound electronic transitions. The effect is studied in an intermediate resonant region and in connection with the energetic electron impact excitation of a helium atom embedded in a weak low-frequency laser field. The process under investigation is dealt with via a Born-Floquet approach. Numerical calculations show a resonant feature in laser-assisted cross sections. The latter is found to be sensitive to the intensity of the laser field dressing. We show that this feature is a signature of quantum beats which result from the coherent mixture of different quantum virtual pathways, and that excitation may follow in order to end up with a common final channel. This mixture arises from the dynamic Stark effect, which produces a set of avoided crossings in laser-dressed states. The effect allows one to coherently control quantum virtual path interference by varying the intensity of the laser field dressing. Our findings suggest that the combination of an energetic electron and a weak laser field is a useful tool for the coherent control of nonadiabatic transitions in an intermediate resonant region.

  9. Dislocation unpinning model of acoustic emission from alkali halide ...

    Indian Academy of Sciences (India)

    AE) from alkali halide crystals. ... School of Studies in Physics, Pt. Ravi Shankar Shukia University, Raipur 492 010, India; Department of Electronics and Telecommunication, Raipur Institute of Technology, Raipur 492 101, India; Department of ...

  10. Femtosecond insights into direct electron injection in dye anchored ZnO QDs following charge transfer excitation.

    Science.gov (United States)

    Kumar, Pushpendra; Kumar, Sunil; Ghosh, Subrata; Pal, Suman Kalyan

    2016-07-27

    The role of the charge transfer (CT) state in interfacial electron transfer in dye-sensitized semiconductor nanocrystals is still poorly understood. To address this problem, femtosecond transient absorption (TA) spectroscopy is used as a probe to investigate the electron injection across a newly synthesized coumarin dye (8-hydroxy-2-oxo-4-phenyl-2 benzo[h]chromene-3-carbonitrile, coded BC5) and ZnO quantum dots (QDs). Steady state and time-resolved spectroscopic measurements reveal that BC5 dye interacts strongly with ZnO QDs in the ground state forming a CT complex. The BC5-ZnO QD complex absorbs more towards red compared to only the dye and QDs, and emits fluorescence due to radiative recombination of photogenerated charges. The formation of charges following the excitation of the CT complex has been demonstrated by observing the signature of dye radical cations and electrons in the conduction band (CB) of the QDs in the TA spectra. The TA signals of these charges grow sharply as a result of ultrafast direct electron injection into the QD. We have monitored the complete dynamics of photogenerated charges by measuring the TA signals of the charges up to a couple of nanoseconds. The injected electrons that are free or shallowly trapped recombine with a time constant of 625 fs, whereas deeply trapped electrons disappear slowly (526 ps) via radiative recombination. Furthermore, theoretical studies based on ab initio calculations have been carried out to complement the experimental findings.

  11. Fluorescence excitation involving multiple electron transition states of N{sub 2} and CO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Wu, C.Y.R.; Chen, F.Z.; Hung, T.; Judge, D.L. [Univ. of Southern California, Los Angeles, CA (United States)

    1997-04-01

    The electronic states and electronic structures of N{sub 2} and CO{sub 2} in the 8-50 eV energy region have been studied extensively both experimentally and theoretically. In the energy region higher than 25 eV there exists many electronic states including multiple electron transition (MET) states which are responsible for producing most of the dissociative photoionization products. The electronic states at energies higher than 50 eV have been mainly determined by Auger spectroscopy, double charge transfer, photofragment spectroscopy and ion-ion coincidence spectroscopy. The absorption and ionization spectra of these molecules at energies higher than 50 eV mainly show a monotonic decrease in cross section values and exhibit structureless features. The decay channels of MET and Rydberg (or superexcited) states include autoionization, ionization, dissociative ionization, predissociation, and dissociation while those of single ion and multiple ion states may involve predissociation. and dissociation processes. The study of fluorescence specifically probes electronically excited species resulting from the above-mentioned decay channels and provides information for understanding the competition among these channels.

  12. Excited states

    CERN Document Server

    Lim, Edward C

    1974-01-01

    Excited States, Volume I reviews radiationless transitions, phosphorescence microwave double resonance through optical spectra in molecular solids, dipole moments in excited states, luminescence of polar molecules, and the problem of interstate interaction in aromatic carbonyl compounds. The book discusses the molecular electronic radiationless transitions; the double resonance techniques and the relaxation mechanisms involving the lowest triplet state of aromatic compounds; as well as the optical spectra and relaxation in molecular solids. The text also describes dipole moments and polarizab

  13. The Production of Polycyclic Aromatic Hydrocarbon Anions in Inert Gas Matrices Doped with Alkali Metals. Electronic Absorption Spectra of the Pentacene Anion (C22H14(-))

    Science.gov (United States)

    Halasinski, Thomas M.; Hudgins, Douglas M.; Salama, Farid; Allamandola, Louis J.; Mead, Susan (Technical Monitor)

    1999-01-01

    The absorption spectra of pentacene (C22H14) and its radical cation (C22H14(+)) and anion (C22H14(-)) isolated in inert-gas matrices of Ne, Ar, and Kr are reported from the ultraviolet to the near-infrared. The associated vibronic band systems and their spectroscopic assignments are discussed together with the physical and chemical conditions governing ion (and counterion) production in the solid matrix. In particular, the formation of isolated pentacene anions is found to be optimized in matrices doped with alkali metal (Na and K).

  14. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade, DK-8000 Århus C (Denmark); Hubin-Franskin, M.-J.; Delwiche, J. [Départment de Chimie, Institut de Chimie-Bât. B6C, Université de Liège, B-4000 Liège 1 (Belgium); Brunger, M. J., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); and others

    2015-10-14

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  15. Lattice parameter change due to electronic excitation in oxygen-deficient EuBa 2Cu 3O y

    Science.gov (United States)

    Ishikawa, N.; Iwase, A.; Chimi, Y.; Michikami, O.; Wakana, H.; Hashimoto, T.

    2002-05-01

    The films of EuBa 2Cu 3O y (EBCO) having different oxygen contents are irradiated with 125 MeV Br, 200 MeV I and 200 MeV Au, and their irradiation-induced change in c-axis lattice parameter is measured. Although the electrical resistivity of EBCO is drastically changed by varying oxygen content from y=7 to 6.1, almost the same slope of c-axis lattice parameter as a function of fluence is observed. This result shows that the electrical resistivity is not necessarily a dominant parameter that determines the electronic excitation effect.

  16. Excitation, ionization, and electron-capture processes in slow He2++H and H++He+ collisions

    Science.gov (United States)

    Krstic, P. S.; Janev, R. K.

    1993-05-01

    Using the concept of hidden adiabatic energy crossings in the complex plane of internuclear distance, the collision dynamics in the system He2++H(n), nstates, coupled by 220 isolated (hidden-crossing) radial transitions and by the rotational transitions at R~=0 between the m states of (Nl) manifolds up to the N=10 united-atom principal quantum number, have been included in the calculations of the evolution matrix of the system. The calculated cross sections for transitions between the discrete states (excitation and electron capture), and from any of the considered discrete states to the continuum (ionization), are compared with other theoretical and experimental results where these are available.

  17. ALKALI RESISTANT CATALYST

    DEFF Research Database (Denmark)

    2008-01-01

    The present invention concerns the selective removal of nitrogen oxides (NOx) from gasses. In particular, the invention concerns a process, a catalyst and the use of a catalyst for the selective removal of nitrogen oxides in the presence of ammonia from gases containing a significant amount...... of alkali metal and/or alkali-earth compounds which process comprises using a catalyst combined of (i) a formed porous superacidic support, said superacidic support having an Hammett acidity stronger than Ho=-12, and (ii) a metal oxide catalytic component deposited on said superacidic support selected from...

  18. Electron correlation effects on the d-d excitations in NiO

    NARCIS (Netherlands)

    de Graaf, C; Broer, R.; Nieuwpoort, WC

    1996-01-01

    The partly filled 3d shell in solid transition metal compounds is quite localized on the transition metal ion and gives rise to large electron correlation effects. With the recently developed CASSCF/CASPT2 approach electron correlation effects can be accounted for efficiently. The CASSCF step

  19. Terahertz and Microwave Devices Based on the Photo-Excited Low Dimensional Electronic System

    Science.gov (United States)

    2015-03-11

    electron system. This research aimed to advance the understanding of such radiation-induced phenomena in the two-dimensional electron system, while helping...photovoltaic detection of cyclotron resonance in the regime of radiation-induced magnetoresistance oscillations, Physical Review B, (06 2013...The Joseph Hadley Outstanding Advanced Graduate Student Award in Physics & Astronomy - 2012 • Olesya I. Sarajlic, The Outstanding Graduate

  20. The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective.

    Science.gov (United States)

    Jenkins, Samantha; Blancafort, Lluís; Kirk, Steven R; Bearpark, Michael J

    2014-04-21

    New insights into the double bond isomerization of fulvene in the ground and excited electronic states are provided by newly developed QTAIM and stress tensor tools. The S0 and S1 states follow the 'biradical' torsion model, but the double bond is stiffer in the S0 state; by contrast, the S2 state follows the 'zwitterionic' torsion. Differences are explained in terms of the ellipticity and bond critical point (BCP) stiffness for both QTAIM and the stress tensor. Overall, the wave-function based analysis is found to be in agreement with the work of Bonačić-Koutecký and Michl that the bond-twisted species can have biradical or zwitterionic character, depending on the state. Using QTAIM and the stress tensor a new understanding of bond torsion is revealed; the electronic charge density around the twisted bond is found not to rotate in concert with the nuclei of the rotated -CH2 methylene group. The ability to visualize how the bond stiffness varies between individual electronic states and how this correlates with the QTAIM and stress tensor bond stiffness is highlighted. In addition, the most and least preferred morphologies of bond-path torsion are visualized. Briefly we discuss the prospects for using this new QTAIM and stress tensor analysis for excited state chemistry.

  1. An experimental setup for studying the core-excited atoms and molecules by electron impact using energy analysed electron-ion coincidence technique

    Science.gov (United States)

    Kumar, S.; Prajapati, S.; Singh, B.; Singh, B. K.; Shanker, R.

    2017-07-01

    Operation and performance of an apparatus for studying the decay dynamics relevant to core-hole decay processes in atoms and molecules excited by energetic electrons using an energy analysed electron-ion coincidence technique are described in some detail. The setup consists of a time- and position sensitive double-field linear TOF mass spectrometer coupled with a dual MCP detector and a single-pass CMA to select the energy of detected electrons. Details of different components involved in the setup are presented and discussed. To demonstrate the performance and capability of the apparatus, we present some typical results extracted from the TOF argon ion-mass spectra observed in coincidence with 18-energy selected electrons emitted from interaction of a continuous beam of 3.5 keV electrons with a dilute gaseous target of argon atoms. Specifically, the variation of relative correlation probability for the final ion-charge states Ar1+ to Ar4+ produced in the considered collision reactions as a function of energy of emitted electrons is determined and discussed.

  2. Excitation of the 3p states in electron-sodium scattering at intermediate energies

    Science.gov (United States)

    Kamali, M. Z. M.; Wong, B. R.; Chin, J. H.; Ratnavelu, K.

    2014-03-01

    A coupled-channel-optical method (CCOM), to investigate the excitation of the 3p states for e--Na scattering at intermediate energies, is reported. Nine atomic states( Na(3s), Na(3p), Na(4s), Na(3d), Na(4p), Na(5s), Na(4d), Na(5p), Na(5d) ) together with three optical potentials are used in this work. The inelastic differential cross sections (DCS) as well as the reduced Stokes parameters are compared with latest theoretical data and experimental measurements.

  3. Measurement of Trace Constituents by Electron-Excited X-Ray Microanalysis with Energy-Dispersive Spectrometry.

    Science.gov (United States)

    Newbury, Dale E; Ritchie, Nicholas W M

    2016-06-01

    Electron-excited X-ray microanalysis performed with scanning electron microscopy and energy-dispersive spectrometry (EDS) has been used to measure trace elemental constituents of complex multielement materials, where "trace" refers to constituents present at concentrations below 0.01 (mass fraction). High count spectra measured with silicon drift detector EDS were quantified using the standards/matrix correction protocol embedded in the NIST DTSA-II software engine. Robust quantitative analytical results for trace constituents were obtained from concentrations as low as 0.000500 (mass fraction), even in the presence of significant peak interferences from minor (concentration 0.01≤C≤0.1) and major (C>0.1) constituents. Limits of detection as low as 0.000200 were achieved in the absence of peak interference.

  4. Dynamics of nuclear wave packets at the F center in alkali halides

    Energy Technology Data Exchange (ETDEWEB)

    Koyama, Takeshi; Suemoto, Tohru, E-mail: koyama@nuap.nagoya-u.ac.jp [Institute for Solid State Physics, University of Tokyo, Kashiwanoha 5-1-5, Kashiwa-shi, Chiba 277-8581 (Japan)

    2011-07-15

    The F center in alkali halides is a well-known prototype of a strongly coupled localized electron-phonon system. This colour center is one of the long studied targets in the field of photophysics because it is simple but rich in variety. Steady-state spectroscopy, such as modulation spectroscopy and Raman scattering spectroscopy, has elucidated the strength of the electron-phonon coupling in the (meta-)stable state, i.e. the ground state and the relaxed excited state. Picosecond spectroscopy has improved understanding of the state mixing in the transient state. Owing to recent developments of ultrafast lasers with pulse widths shorter than oscillation periods of phonons, it has been possible to perform real-time observation of lattice vibration, and the understanding of the transient state has been remarkably expanded. In this paper, we review early and present studies on dynamics of electron-phonon coupling at the F center, especially recent real-time observations on the dynamics of nuclear wave packets in the excited state of the F center in KI, KBr, KCl and RbCl. These real-time observations reveal (i) spatial extension of the electronic wave function of a trapped electron, (ii) the difference between the coupled phonons in the ground state and the excited state, (iii) diabatic transition between the adiabatic potential energy surfaces and (iv) anharmonicity of the potential energy surface.

  5. Parametric waves excitation in relativistic laser-plasma interactions for electron acceleration

    Science.gov (United States)

    Shulyapov, S. A.; Ivanov, K. A.; Tsymbalov, I. N.; Krestovskih, D. A.; Savel'ev, A. B.; Ksenofontov, P. A.; Brantov, A. V.; Bychenkov, V. Yu

    2015-11-01

    Plasma created by femtosecond laser pulse of high intensity can be used as the brilliant source of high energy electrons, ions and x- or γ-rays. In most cases, laser pulses with high contrast are used for particle acceleration. But, it has been shown, that changing parameters of pre-plasma layer on the surface of the target can significantly increase electron energies. In this work we present the results of the experimental and numerical studies of the abnormally hot electron generation mechanisms in the case of long scale pre-plasma layer subcritical density.

  6. Excitation strengths and transition radii differences of one-phonon quadrupole excitations from electron scattering on {sup 92,94}Zr and {sup 94}Mo

    Energy Technology Data Exchange (ETDEWEB)

    Sheikh Obeid, Abdulrahman

    2014-11-01

    In the framework of this thesis electron scattering experiments on low-energy excitations of {sup 92}Zr and {sup 94}Zr were performed at the S-DALINAC in a momentum transfer range q=0.3-0.6 fm{sup -1}. The nature of one-phonon symmetric and mixed-symmetric 2{sup +} and 3{sup -} states of {sup 92}Zr was investigated by comparison with predictions of the quasi-particle phonon model (QPM). Theoretical (e,e') cross sections have been calculated within the distorted wave Born approximation (DWBA) to account for Coulomb distortion effects. The reduced strengths of the one-quadrupole phonon states and the one-octupole phonon state have been extracted. The similarity of the momentum-transfer dependence of the form factors between the 2{sup +} states supports the one-phonon nature of the 2{sup +}{sub 2} state of {sup 92}Zr. A new method based on the Plane Wave Born Approximation (PWBA) for a model-independent determination of the ratio of the E2 transition strengths of fully symmetric (FSS) and mixed-symmetry (MSS) one-phonon excitations of heavy vibrational nuclei is introduced. Due to the sensitivity of electron scattering to charge distributions, the charge transition-radii difference can be determined. The basic assumptions (independence from the ratio of Coulomb corrections and from absolute values of transition radii) are tested within the Tassie model, which makes no specific assumptions about the structure of the states other than collectivity. It is shown that a PWBA analysis of the form factors, which usually fails for heavy nuclei, can nevertheless be applied in a relative analysis. This is a new promising approach to determine the ground state transition strength of the 2{sup +} MSS of vibrational nuclei with a precision limited only by the experimental information about the B(E2;2{sup +}{sub 1}→0{sup +}{sub 1}) strength. The PWBA approach furthermore provides information about differences of the proton transition radii of the respective states

  7. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

    Energy Technology Data Exchange (ETDEWEB)

    Arulmozhiraja, Sundaram, E-mail: raja@cat.hokudai.ac.jp; Coote, Michelle L. [ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry, The Australian National University, Canberra, 2601 ACT (Australia); Hasegawa, Jun-ya [Institute for Catalysis, Hokkaido University, Kita 21, Nishi 10, Kita-Ku, Sapporo 001-0021 (Japan)

    2015-11-28

    Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning’s cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n–π{sup ∗} state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π{sup ∗} and n-π{sup ∗} states leads to major change in the magnitude and direction of the dipole moment of the upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition when compared to that of the zero-point level of the S{sub 1} state. The present study, however, shows that all the four lowest lying excited states, {sup 1}L{sub b} π-π{sup ∗}, {sup 1}L{sub a} π-π{sup ∗}, n-π{sup ∗}, and π-σ{sup ∗}, cross each other in one way or another, and hence, significant state mixing between them is likely. The upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S{sub 1} excited vibrational level. This multistate mixing, and especially the involvement of π-σ{sup ∗} state in mixing, could also provide a route for hydrogen atom detachment reactions. The electronic spectra of benzimidazole, a closely related system, were also investigated in the present study.

  8. Role of the electronically excited-state hydrogen bonding and water clusters in the luminescent metal-organic framework.

    Science.gov (United States)

    Sui, Xiao; Ji, Min; Lan, Xin; Mi, Weihong; Hao, Ce; Qiu, Jieshan

    2013-05-20

    The electronically excited state and luminescence property of metal-organic framework Zn(3-tzba)(2,2'-bipy)(H2O)·nH2O have been investigated using the density functional theory (DFT) and time-dependent DFT (TDDFT). The calculated geometry and infrared spectra in the ground state are consistent with the experimental results. The frontier molecular orbitals and electronic configuration indicated that the origin of luminescence is attributed to a ligand-to-ligand charge transfer (LLCT). We theoretically demonstrated that the hydrogen bond H47···O5═C is weakened in the excited state S1; the weakening of the excited-state hydrogen bonding should be beneficial to the luminescence. To explore the effect of the water clusters on the luminescence, we studied four complexes Zn(3-tzba)(2,2'-bipy)(H2O)·3H2O, Zn(3-tzba)(2,2'-bipy)(H2O)·2H2O, Zn(3-tzba)(2,2'-bipy)(H2O)·H2O, and Zn(3-tzba)(2,2'-bipy)(H2O). The results reveal that the presence of water should play an important role in the emission characteristics of the MOF. Also, the UV-vis absorption and emission spectra of Zn(3-tzba)(2,2'-bipy)(H2O)·3H2O are in good agreement with the experimental results.

  9. Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model.

    Science.gov (United States)

    Caricato, Marco; Lipparini, Filippo; Scalmani, Giovanni; Cappelli, Chiara; Barone, Vincenzo

    2013-07-09

    The accurate calculation of electronic transition energies and properties of isolated chromophores is not sufficient to provide a realistic simulation of their excited states in solution. In fact, the solvent influences the solute geometry, electronic structure, and response to external fields. Therefore, a proper description of the solvent effect is fundamental. This can be achieved by combining polarizable explicit and implicit representations of the solvent. The former provides a realistic description of solvent molecules around the solute, while the latter introduces the electrostatic effect of the bulk solution and reduces the need of too large a number of explicit solvent molecules. This strategy is particularly appealing when an accurate method such as equation of motion coupled cluster singles and doubles (EOM-CCSD) is employed for the treatment of the chromophore. In this contribution, we present the coupling of EOM-CCSD with a fluctuating charges (FQ) model and polarizable continuum model (PCM) of solvation for vertical excitations in a state-specific framework. The theory, implementation, and prototypical applications of the method are presented. Numerical tests on small solute-water clusters show very good agreement between full EOM-CCSD and EOM-CCSD-FQ calculations, with and without PCM, with differences ≤ 0.1 eV. Additionally, approximated schemes that further reduce the computational cost of the method are introduced and showed to perform well compared to the full method (errors ≤ 0.1 eV).

  10. Ultrafast Excited-State Dynamics of Diketopyrrolopyrrole (DPP)-Based Materials: Static versus Diffusion-Controlled Electron Transfer Process

    KAUST Repository

    Alsulami, Qana

    2015-06-25

    Singlet-to-triplet intersystem crossing (ISC) and photoinduced electron transfer (PET) of platinum(II) containing diketopyrrolopyrrole (DPP) oligomer in the absence and presence of strong electron-acceptor tetracyanoethylene (TCNE) were investigated using femtosecond and nanosecond transient absorption spectroscopy with broadband capabilities. The role of platinum(II) incorporation in those photophysical properties was evaluated by comparing the excited-state dynamics of DPP with and without the metal centers. The steady-state measurements reveal that platinum(II) incorporation facilitates dramatically the interactions between DPP-Pt(acac) and TCNE, resulting in charge transfer (CT) complex formation. The transient absorption spectra in the absence of TCNE reveal ultrafast ISC of DPP-Pt(acac) followed by their long-lived triplet state. In the presence of TCNE, PET from the excited DPP-Pt(acac) and DPP to TCNE, forming the radical ion pairs. The ultrafast PET which occurs statically from DPP-Pt(acac) to TCNE in picosecond regime, is much faster than that from DPP to TCNE (nanosecond time scale) which is diffusion-controlled process, providing clear evidence that PET rate is eventually controlled by the platinum(II) incorporation.

  11. Competing electric and magnetic excitations in backward electron scattering from heavy deformed nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Nojarov, R.; Faessler, A.; Dingfelder, M. [Institut fuer Theoretische Physik, Universitaet Tuebingen, Auf der Morgenstelle 14, D-72076 Tuebingen (Germany)

    1995-12-01

    Important {ital E}2 contributions to the ({ital e},{ital e}{sup {prime}}) cross sections of low-lying orbital {ital M}1 excitations are found in heavy deformed nuclei, arising from the small energy separation between the two excitations with {ital I}{sup {pi}}{ital K}=2{sup +}1 and 1{sup +}1, respectively. They are studied microscopically in QRPA using DWBA. The accompanying {ital E}2 response is negligible at small momentum transfer {ital q} but contributes substantially to the cross sections measured at {theta}=165{degree} for 0.6{lt}{ital q}{sub eff}{lt}0.9 fm{sup {minus}1} (40{le}{ital E}{sub {ital i}}{le}70 MeV) and leads to a very good agreement with experiment. The electric response is of longitudinal {ital C}2 type for {theta}{le}175{degree} but becomes almost purely transverse {ital E}2 for larger backward angles. The transverse {ital E}2 response remains comparable with the {ital M}1 response for {ital q}{sub eff}{gt}1.2 fm{sup {minus}1} ({ital E}{sub {ital i}}{gt}100 MeV) and even dominant for {ital E}{sub {ital i}}{gt}200 MeV. This happens even at large backward angles {theta}{gt}175{degree}, where the {ital M}1 dominance is limited to the lower {ital q} region.

  12. State-averaged Monte Carlo configuration interaction applied to electronically excited states

    CERN Document Server

    Coe, J P

    2014-01-01

    We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H$_{3}$, including a crossing with the ground state, can be accurately reproduced using a small fraction of the FCI space. A recently introduced error measure for potential curves [J. P. Coe and M. J. Paterson, J. Chem. Phys., 137, 204108 (2012)] is shown to also be a fair approach when considering potential curves for multiple states. We demonstrate that potential curves for LiF using SA-MCCI agree well with the FCI results and the avoided crossing occurs correctly. The seam of conical intersections for CH$_{2}$ found by Yarkony [J. Chem. Phys., 104, 2932 (1996)] is used as a test for SA-MCCI and we compare potential curves from SA-MCCI with FCI results for this system for the first three triplet states. We then demonstrate the improvement from using SA-MCCI on the dipole of the $2$ $^{1}A_{1}$ state of carbo...

  13. Picosecond laser studies of the charge-transfer reaction of excited triplet diphenylcarbene with electron donors

    Science.gov (United States)

    Sitzmann, E. V.; Langan, J.; Eisenthal, K. B.

    1983-12-01

    Evidence of a one-electron transfer process in a carbene reaction has been observed for the first time. The example is the quenching of the photoexcited triplet state of diphenylcarbene ( 3*DPC) by electron donors. Measurement of the fluorescence lifetime as a function of donor concentration yielded the bimolecular rate constant, 3* k. An explanation is offered as to why 3* and 1DPC react efficiently with amines as well as alcohols, whereas the ground triplet, 3DPC, does not.

  14. The contribution of electronically excited states to the radiation chemistry of organic systems

    Energy Technology Data Exchange (ETDEWEB)

    Lipsky, S.

    1990-01-01

    The photocurrent from anthracene in 2,2,4-trimethylpentane, 2.2- dimethylbutane, cyclohexane, cyclopentane, and tetramethylsilane has been studied as a function of excitation energy from the ionization threshold to the onset of strong solvent absorption. The fluroescence from solutions of hexafluorobenzene in cyclopentane, 2,2,4-trimethylpentane, 2,2-dimethylbutane and tetramethylsilane irradiated with {beta}-particles has been studied as a function of the hexafluorobenzene concentration from c = 10{sup {minus}3}-10{sup {minus}1} M. The data are analyzed to permit extraction of the geminate ion-pair scavenging probability. The absorption of 160 nm light by cyclohexane in mixtures of cyclohexane, benzene and tetraphenylmethylenediamine results in an emission spectrum consisting of the simultaneous fluorescence from all three components. A mechanism for the development of this spectrum and its dependence on benzene concentration is constructed and shown to be quantitatively consistent with the results of independent measurements on the separate components. 55 refs.

  15. Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution.

    Science.gov (United States)

    Plasser, Felix; Lischka, Hans

    2013-08-01

    The excited states and potential surfaces of the adenine dinucleotide are analyzed in gas phase and in solution using a correlated ab initio methodology in a QM/MM framework. In agreement with previous studies, a rather flat S1 surface with a number of minima of different character is found. Specifically, our results suggest that exciplexes with remarkably short intermolecular separation down to ~2.0 Å are formed. A detailed analysis shows that due to strong orbital interactions their character differs significantly from any states present in the Franck-Condon region. The lowest S1 energy minimum is a ππ* exciplex with only a small amount of charge transfer. It possesses appreciable oscillator strength with a polarization almost perpendicular to the planes of the two adenine molecules.

  16. Directed high-power THz radiation from transverse laser wakefield excited in an electron density filament

    Science.gov (United States)

    Kalmykov, Serge; Englesbe, Alexander; Elle, Jennifer; Domonkos, Matthew; Schmitt-Sody, Andreas

    2017-10-01

    A tightly focused femtosecond, weakly relativistic laser pulse partially ionizes the ambient gas, creating a string (a ``filament'') of electron density, locally reducing the nonlinear index and compensating for the self-focusing effect caused by bound electrons. While maintaining the filament over many Rayleigh lengths, the pulse drives inside it a three-dimensional (3D) wave of charge separation - the plasma wake. If the pulse waist size is much smaller than the Langmuir wavelength, electron current in the wake is mostly transverse. Electrons, driven by the wake across the sharp radial boundary of the filament, lose coherence within 2-3 periods of wakefield oscillations, and the wake decays. The laser pulse is thus accompanied by a short-lived, almost aperiodic electron current coupled to the sharp index gradient. The comprehensive 3D hydrodynamic model shows that this structure emits a broad-band THz radiation, with the highest power emitted in the near-forward direction. The THz radiation pattern contains information on wake currents surrounding the laser pulse, thus serving as an all-optical diagnostic tool. The results are tested in cylindrical and full 3D PIC simulations using codes WAKE and EPOCH.

  17. State-selective electron transfer and ionization in collisions of highly charged ions with ground-state Na(3s) and laser-excited Na*(3p)

    NARCIS (Netherlands)

    Blank, I.; Otranto, S.; Meinema, C.; Olson, R. E.; Hoekstra, R.

    2012-01-01

    Single electron transfer and ionization in collisions of N5+ and Ne8+ with ground state Na(3s) and laser excited Na*(3p) are investigated both experimentally and theoretically at collision energies from 1 to 10 keV/amu, which includes the classical orbital velocity of the valence electron.

  18. Coherent Optical Control of Electronic Excitations in Wide-Band-Gap Semiconductor Structures

    Science.gov (United States)

    2015-05-01

    5.33 eV, suitable for studying GaN with generated electron-hole pairs up to 1020 cm−3. ...............................12 Fig. 4 Calculated time...studying GaN with generated electron-hole pairs up to 1020 cm−3. 2.4 Results and Discussion for the Gallium Nitride (GaN) Case In this section we...14. Chen P, Piermarocchi C, Sham LJ, Gammon D, Steel DG. Phys Rev A. 2004;69:075320. 15. Economou SE, Reinecke TL. Phys Rev Lett. 2007;99:217401

  19. Rydberg States of Alkali Metal Atoms on Superfluid Helium Droplets - Theoretical Considerations

    Science.gov (United States)

    Pototschnig, Johann V.; Lackner, Florian; Hauser, Andreas W.; Ernst, Wolfgang E.

    2017-06-01

    The bound states of electrons on the surface of superfluid helium have been a research topic for several decades. One of the first systems treated was an electron bound to an ionized helium cluster. Here, a similar system is considered, which consists of a helium droplet with an ionized dopant inside and an orbiting electron on the outside. In our theoretical investigation we select alkali metal atoms (AK) as central ions, stimulated by recent experimental studies of Rydberg states for Na, Rb, and Cs attached to superfluid helium nanodroplets. Experimental spectra , obtained by electronic excitation and subsequent ionization, showed blueshifts for low lying electronic states and redshifts for Rydberg states. In our theoretical treatment the diatomic AK^+-He potential energy curves are first computed with ab initio methods. These potentials are then used to calculate the solvation energy of the ion in a helium droplet as a function of the number of atoms. Additional potential terms, derived from the obtained helium density distribution, are added to the undisturbed atomic pseudopotential in order to simulate a 'modified' potential felt by the outermost electron. This allows us to compute a new set of eigenstates and eigenenergies, which we compare to the experimentally observed energy shifts for highly excited alkali metal atoms on helium nanodroplets. A. Golov and S. Sekatskii, Physica B, 1994, 194, 555-556 E. Loginov, C. Callegari, F. Ancilotto, and M. Drabbels, J. Phys. Chem. A, 2011, 115, 6779-6788 F. Lackner, G. Krois, M. Koch, and W. E. Ernst, J. Phys. Chem. Lett., 2012, 3, 1404-1408 F. Lackner, G. Krois, M. Theisen, M. Koch, and W. E. Ernst, Phys. Chem. Chem. Phys., 2011, 13, 18781-18788

  20. Calculation of the spectrum of quasiparticle electron excitations in organic molecular semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Tikhonov, E. V., E-mail: tikhonov@mig.phys.msu.ru [Moscow State University (Russian Federation); Uspenskii, Yu. A. [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation); Khokhlov, D. R. [Moscow State University (Russian Federation)

    2015-06-15

    A quasiparticle electronic spectrum belongs to the characteristics of nanoobjects that are most important for applications. The following methods of calculating the electronic spectrum are analyzed: the Kohn-Sham equations of the density functional theory (DFT), the hybrid functional method, the GW approximation, and the Lehmann approximation used in the spectral representation of one-electron Green’s function. The results of these approaches are compared with the data of photoemission measurements of benzene, PTCDA, and phthalocyanine (CuPc, H{sub 2}Pc, FePc, PtPc) molecules, which are typical representatives of organic molecular semiconductors (OMS). This comparison demonstrates that the Kohn-Sham equations of DFT incorrectly reproduce the electronic spectrum of OMS. The hybrid functional method correctly describes the spectrum of the valence and conduction bands; however, the HOMO-LUMO gap width is significantly underestimated. The correct gap width is obtained in both the GW approximation and the Lehmann approach, and the total energy in this approach can be calculated in the local density approximation of DFT.

  1. Laser scattering method in studies of the turbulence excited by a relativistic electron beam in plasma

    Energy Technology Data Exchange (ETDEWEB)

    Vyacheslavov, L.N.; Kandaurov, I.V.; Kruglyakov, E.P.; Losev, M.V.; Meshkov, O.I.; Sanin, A.L.

    1992-02-01

    Scattering radiation from a CO{sub 2} laser is used to carry out direct observations of Langmuir oscillations associated with the interaction between a high-power relativistic electron beam and a plasma. Experimental data on the frequency spectrum of the turbulence and the first results on studies of the spatial spectra of the oscillations are presented. 4 refs., 2 figs.

  2. Thermionic and Photo-excited Electron Emission for Energy Conversion Processes

    Directory of Open Access Journals (Sweden)

    Patrick T. McCarthy

    2014-12-01

    Full Text Available This article describes advances in thermionic and photoemission materials and applications dating back to the work on thermionic emission by Guthrie in 1873 and the photoelectric effect by Hertz in 1887. Thermionic emission has been employed for electron beam generation from Edison’s work with the light bulb to modern day technologies such as scanning and transmission electron microscopy. The photoelectric effect has been utilized in common devices such as cameras and photocopiers while photovoltaic cells continue to be widely successful and further researched. Limitations in device efficiency and materials have thus far restricted large-scale energy generation sources based on thermionic and photoemission. However, recent advances in the fabrication of nanoscale emitters suggest promising routes for improving both thermionic and photo-enhanced electron emission along with newly developed research concepts, e.g., photonically enhanced thermionic emission. However, the abundance of new emitter materials and reduced dimensions of some nanoscale emitters increases the complexity of electron emission theory and engender new questions related to the dimensionality of the emitter. This work presents derivations of basic two and three-dimensional thermionic and photoemission theory along with comparisons to experimentally acquired data. The resulting theory can be applied to many different material types regardless of composition, bulk and surface structure.

  3. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  4. Electronically driven adsorbate excitation mechanism in femtosecond-pulse laser desorption

    DEFF Research Database (Denmark)

    Brandbyge, Mads; Hedegård, Per; Heinz, T. F.

    1995-01-01

    Femtosecond-pulse laser desorption is a process in which desorption is driven by a subpicosecond temperature pulse of order 5000 K in the substrate-adsorbate electron system, whose energy is transferred into the adsorbate center-of-mass degrees of freedom by a direct coupling mechanism. We presen...

  5. Ejection of molecules from solid deuterium excited by keV electrons

    DEFF Research Database (Denmark)

    Pedrys, R.; Warczak, B.; Schou, Jørgen

    1997-01-01

    The energy distribution of sputtered D-2 from electron-bombarded solid deuterium has been studied for the first time. The spectra from this quantum solid show features that may originate from an energy release sequence of association of atoms. For ejection energies above 1 meV the gross features...

  6. Excited-state intramolecular hydrogen transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) characterized by ultrafast electronic and vibrational spectroscopy and computational modeling

    KAUST Repository

    Mohammed, Omar F.

    2014-05-01

    We combine ultrafast electronic and vibrational spectroscopy and computational modeling to investigate the photoinduced excited-state intramolecular hydrogen-transfer dynamics in 1,8-dihydroxy-9,10-anthraquinone (DHAQ) in tetrachloroethene, acetonitrile, dimethyl sulfoxide, and methanol. We analyze the electronic excited states of DHAQ with various possible hydrogen-bonding schemes and provide a general description of the electronic excited-state dynamics based on a systematic analysis of femtosecond UV/vis and UV/IR pump-probe spectroscopic data. Upon photoabsorption at 400 nm, the S 2 electronic excited state is initially populated, followed by a rapid equilibration within 150 fs through population transfer to the S 1 state where DHAQ exhibits ESIHT dynamics. In this equilibration process, the excited-state population is distributed between the 9,10-quinone (S2) and 1,10-quinone (S1) states while undergoing vibrational energy redistribution, vibrational cooling, and solvation dynamics on the 0.1-50 ps time scale. Transient UV/vis pump-probe data in methanol also suggest additional relaxation dynamics on the subnanosecond time scale, which we tentatively ascribe to hydrogen bond dynamics of DHAQ with the protic solvent, affecting the equilibrium population dynamics within the S2 and S1 electronic excited states. Ultimately, the two excited singlet states decay with a solvent-dependent time constant ranging from 139 to 210 ps. The concomitant electronic ground-state recovery is, however, only partial because a large fraction of the population relaxes to the first triplet state. From the similarity of the time scales involved, we conjecture that the solvent plays a crucial role in breaking the intramolecular hydrogen bond of DHAQ during the S2/S1 relaxation to either the ground or triplet state. © 2014 American Chemical Society.

  7. Rotational and translational effects in collisions of electronically excited diatomic hydrides

    Science.gov (United States)

    Crosley, David R.

    1988-01-01

    Collisional quenching and vibrational energy proceed competitively with rotational energy transfer for several excited states of the diatomic radicals OH, NH, and CH. This occurs for a wide variety of molecular collision partners. This phenomenon permits the examination of the influence of rotational motion on the collision dynamics of these theoretically tractable species. Measurements can also be made as a function of temperature, i.e., collision velocity. In OH (sup 2 sigma +), both vibrational transfer and quenching are found to decrease with an increase in rotational level, while quenching decreases with increasing temperature. This behavior indicates that for OH, anisotropic attractive forces govern the entrance channel dynamics for these collisions. The quenching of NH (sup 3 pi sub i) by many (although not all) collision partners also decreases with increasing rotational and translational energy, and NH (sup 1 pi) behaves much like OH (sup 2 sigma +). However, the quenching of CH (sup 2 delta) appears to decrease with increasing rotation but increases with increasing temperature, suggesting in this case anisotropic forces involving a barrier or repulsive wall. Such similarities and differences should furnish useful comparisons with both simple and detailed theoretical pictures of the appropriate collision dynamics.

  8. The superconducting phase and electronic excitations of (Rb,Cs) Fe 2 As 2

    Science.gov (United States)

    Kanter, J.; Shermadini, Z.; Khasanov, R.; Amato, A.; Bukowski, Z.; Batlogg, B.

    2011-03-01

    We present specific heat, transport and Muon-Spin Rotation (μ SR) results on (Rb,Cs) Fe 2 As 2 . RbFe 2 As 2 was only recently found to be superconducting below 2.6 K by Bukowski et al. Compared to the related BaFe 2 As 2 the electron density is lower and no magnetic order is observed. For the superconducting phase the superfluid density was calculated from μ SR data. The temperature dependence of the superfluid density and the magnetic penetration depth is well described by a multi-gap scenario. In addition the electronic contribution the specific heat was studied for different compositions and magnetic fields and reveals a high value for the Sommerfeld coefficient γ .

  9. Enhancement of ultrafast electron photoemission from metallic nano antennas excited by a femtosecond laser pulse

    CERN Document Server

    Gubko, M A; Ionin, A A; Kudryashov, S I; Makarov, S V; Nathala, C S R; Rudenko, A A; Seleznev, L V; Sinitsyn, D V; Treshin, I V

    2013-01-01

    We have demonstrated for the first time that an array of nanoantennas (central nanotips inside sub-micron pits) on an aluminum surface, fabricated using a specific double-pulse femtosecond laser irradiation scheme, results in a 28-fold enhancement of the non-linear (three-photon) electron photoemission yield, driven by a third intense IR femtosecond laser pulse. The supporting numerical electrodynamic modeling indicates that the electron emission is increased not owing to a larger effective aluminum surface, but due to instant local electromagnetic field enhancement near the nanoantenna, contributed by both the tip's lightning rod effect and the focusing effect of the pit as a microreflector and annular edge as a plasmonic lens.

  10. Plasma Dipole Oscillation Excited by Trapped Electrons Leading to Bursts of Coherent Radiation

    CERN Document Server

    Kwon, Kyu Been; Song, Hyung Seon; Kim, Young-Kuk; Ersfeld, Bernhard; Jaroszynski, Dino A; Hur, Min Sup

    2016-01-01

    Plasma dipole oscillation (PDO) depicted as harmonic motion of a spatially localized block of electrons has, until now, been hypothetical. In practice, the plasma oscillation occurs always as a part of a plasma wave. Studies on radiation burst from plasmas have focused only on coupling of the plasma wave and electromagnetic wave. Here we show that a very-high-field PDO can be generated by the electrons trapped in a moving train of potential wells. The electrons riding on the potential train coherently construct a local dipole moment by charge separation. The subsequent PDO is found to persist stably until its energy is emitted entirely via coherent radiation. In our novel method, the moving potentials are provided by two slightly-detuned laser pulses colliding in a non-magnetized plasma. The radiated energy reaches several millijoules in the terahertz spectral region. The proposed method provides a way of realizing the PDO as a new radiation source in the laboratory. PDO as a mechanism of astrophysical radio-...

  11. Nonlinear density excitations in a magnetorotating relativistic plasma with warm ions and non-Maxwellian electrons

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, Ali [National Centre for Physics, Shahdara Valley Road, Islamabad (Pakistan); Masood, W. [National Centre for Physics, Shahdara Valley Road, Islamabad (Pakistan); COMSATS Institute of Information Technology, Park Road, Chak Shahzad, Islamabad (Pakistan)

    2016-05-15

    Linear and nonlinear electrostatic ion acoustic waves in a weakly relativistic magnetorotating plasma in the presence of non-Maxwellian electrons and warm ions have been examined. The system under consideration has yielded two solutions, namely, the fast and slow acoustic modes which have been observed to depend on the streaming velocity, ion to electron temperature ratio, and the nonthermality parameter of the non-Maxwellian electrons. Using the multiple time scale analysis, we have derived the three dimensional nonlinear Zakharov–Kuznetsov equation and also presented its solution. Both compressive and rarefactive solitary structures have been found in consonance with the satellite observations. It has been observed that although the linear dispersion relation gives both fast and slow ion acoustic waves, the solitary structures form only for the fast acoustic mode. The dependence of the characteristics of the solitary structures on several plasma parameters has also been explored. The present investigation may be beneficial to understanding the rotating plasma environments such as those found in the planetary magnetospheres of Saturn and Jupiter.

  12. Initial mechanisms for the decomposition of electronically excited energetic salts: TKX-50 and MAD-X1.

    Science.gov (United States)

    Yuan, Bing; Yu, Zijun; Bernstein, Elliot R

    2015-03-26

    Decomposition of energetic salts TKX-50 and MAD-X1 (dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate and dihydroxylammonium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1'-diol, respectively), following electronic state excitation, is investigated both experimentally and theoretically. The NO and N2 molecules are observed as initial decomposition products from the two materials subsequent to UV excitation. Observed NO products are rotationally cold (hot (>1500 K). The vibrational temperature of the NO product from TKX-50 is (2600 ± 250) K, (1100 ± 250) K hotter than that produced from MAD-X1. Observed N2 products of these two species are both rotationally cold (forming N2 and NO products. N2 products are released by the opening of the tetrazole or triazole rings of TKX-50 and MAD-X1. NO products are released from the amine N-oxide moiety of TKX-50, and for MAD-X1, they are produced through nitro-nitrite isomerizations. The observed rotational energy distributions for NO and N2 products are consistent with the final structures of the respective transition states for each molecule on its S0 potential energy surface.

  13. Electronic excitation induced structural and optical modifications in InGaN/GaN quantum well structures grown by MOCVD

    Science.gov (United States)

    Prabakaran, K.; Ramesh, R.; Jayasakthi, M.; Surender, S.; Pradeep, S.; Balaji, M.; Asokan, K.; Baskar, K.

    2017-03-01

    The present study focuses on the electronic excitation induced structural and optical properties of InGaN/GaN quantum well (QW) structures grown by metal organic chemical vapor deposition technique. These excitations were produced using Au7+ ion irradiation with 100 MeV energy. The X-ray rocking curves intensity and full width at half-maximum values corresponding to the planes of (0 0 0 2) and (1 0 -1 5) of the irradiated QW structures show the modifications in the screw and edge-type dislocation densities vary with the ion fluences. The structural characteristics using the reciprocal space mapping indicate the intermixing effects in InGaN/GaN QW structures. Atomic force microscopy images confirmed the presence of nanostructures and the surface modification due to heavy ion irradiation. The irradiated QW structures exhibited degraded photoluminescence intensity and a subsequent decrease in the yellow luminescence band intensity with the fluences of 1 × 1011 and 5 × 1012 ions/cm2 compared to the pristine QW structures.

  14. Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: joint experimental and theoretical study.

    Science.gov (United States)

    Banyasz, Akos; Douki, Thierry; Improta, Roberto; Gustavsson, Thomas; Onidas, Delphine; Vayá, Ignacio; Perron, Marion; Markovitsi, Dimitra

    2012-09-12

    The study addresses interconnected issues related to two major types of cycloadditions between adjacent thymines in DNA leading to cyclobutane dimers (TTs) and (6-4) adducts. Experimental results are obtained for the single strand (dT)(20) by steady-state and time-resolved optical spectroscopy, as well as by HPLC coupled to mass spectrometry. Calculations are carried out for the dinucleoside monophosphate in water using the TD-M052X method and including the polarizable continuum model; the reliability of TD-M052X is checked against CASPT2 calculations regarding the behavior of two stacked thymines in the gas phase. It is shown that irradiation at the main absorption band leads to cyclobutane dimers (TTs) and (6-4) adducts via different electronic excited states. TTs are formed via (1)ππ* excitons; [2 + 2] dimerization proceeds along a barrierless path, in line with the constant quantum yield (0.05) with the irradiation wavelength, the contribution of the (3)ππ* state to this reaction being less than 10%. The formation of oxetane, the reaction intermediate leading to (6-4) adducts, occurs via charge transfer excited states involving two stacked thymines, whose fingerprint is detected in the fluorescence spectra; it involves an energy barrier explaining the important decrease in the quantum yield of (6-4) adducts with the irradiation wavelength.

  15. Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method.

    Science.gov (United States)

    Caricato, Marco

    2012-12-11

    The effect of the solvent on the structure of a molecule in an electronic excited state cannot be neglected. However, the computational cost of including explicit solvent molecules around the solute becomes rather onerous when an accurate method such as the equation of motion coupled cluster singles and doubles (EOM-CCSD) is employed. Solvation continuum models like the polarizable continuum model (PCM) provide an efficient alternative to explicit models, since the solvent conformational average is implicit and the solute-solvent mutual polarization is naturally accounted for. In this work, the coupling of EOM-CCSD and PCM in a state specific approach is presented for the evaluation of energy and analytic energy gradients. Also, various approximations are explored to maintain the computational cost comparable to gas phase EOM-CCSD. Numerical examples are used to test the different schemes.

  16. Selective Two-Photon Absorptive Resonance Femtosecond-Laser Electronic-Excitation Tagging (STARFLEET) Velocimetry in Flow and Combustion Diagnostics

    Science.gov (United States)

    Jiang, Naibo; Halls, Benjamin R.; Stauffer, Hans U.; Roy, Sukesh; Danehy, Paul M.; Gord, James R.

    2016-01-01

    Selective Two-Photon Absorptive Resonance Femtosecond-Laser Electronic-Excitation Tagging (STARFLEET), a non-seeded ultrafast-laser-based velocimetry technique, is demonstrated in reactive and non-reactive flows. STARFLEET is pumped via a two-photon resonance in N2 using 202.25-nm 100-fs light. STARFLEET greatly reduces the per-pulse energy required (30 µJ/pulse) to generate the signature FLEET emission compared to the conventional FLEET technique (1.1 mJ/pulse). This reduction in laser energy results in less energy deposited in the flow, which allows for reduced flow perturbations (reactive and non-reactive), increased thermometric accuracy, and less severe damage to materials. Velocity measurements conducted in a free jet of N2 and in a premixed flame show good agreement with theoretical velocities and further demonstrate the significantly less-intrusive nature of STARFLEET.

  17. High-resolution spectroscopy of jet-cooled 1,1'-diphenylethylene: electronically excited and ionic states of a prototypical cross-conjugated system.

    Science.gov (United States)

    Smolarek, Szymon; Vdovin, Alexander; Rijs, Anouk; van Walree, Cornelis A; Zgierski, Marek Z; Buma, Wybren J

    2011-09-01

    The photophysics of a prototypical cross-conjugated π-system, 1,1'-diphenylethylene, have been studied using high-resolution resonance enhanced multiphoton ionization excitation spectroscopy and zero kinetic energy photoelectron spectroscopy, in combination with advanced ab initio calculations. We find that the excitation spectrum of S(1) displays extensive vibrational progressions that we identify to arise from large changes in the torsional angles of the phenyl rings upon electronic excitation. The extensive activity of the antisymmetric inter-ring torsional vibration provides conclusive evidence for a loss of symmetry upon excitation, leading to an inequivalence of the two phenyl rings. Nonresonant zero kinetic energy photoelectron spectroscopy from the ground state of the neutral molecule to the ground state of the radical cation, on the other hand, demonstrates that upon ionization symmetry is retained, and that the geometry changes are considerably smaller. Apart from elucidating how removal of an electron affects the structure of the molecule, these measurements provide an accurate value for the adiabatic ionization energy (65274 ± 1 cm(-1) (8.093 eV)). Zero kinetic energy photoelectron spectra obtained after excitation of vibronic levels in S(1) confirm these conclusions and provide us with an extensive atlas of ionic vibronic energy levels. For higher excitation energies the excitation spectrum of S(1) becomes quite congested and shows unexpected large intensities. Ab initio calculations strongly suggest that this is caused by a conical intersection between S(1) and S(2). © 2011 American Chemical Society

  18. Search for excited electrons and muons in $\\sqrt{s}$=8 TeV proton-proton collisions with the ATLAS detector

    CERN Document Server

    Aad, Georges; Abbott, Brad; Abdallah, Jalal; Abdel Khalek, Samah; Abdinov, Ovsat; Aben, Rosemarie; Abi, Babak; Abolins, Maris; AbouZeid, Ossama; Abramowicz, Halina; Abreu, Henso; Abulaiti, Yiming; Acharya, Bobby Samir; Adamczyk, Leszek; Adams, David; Addy, Tetteh; Adelman, Jahred; Adomeit, Stefanie; Adye, Tim; Aefsky, Scott; Agatonovic-Jovin, Tatjana; Aguilar-Saavedra, Juan Antonio; Agustoni, Marco; Ahlen, Steven; Ahmad, Ashfaq; Ahmadov, Faig; Ahsan, Mahsana; Aielli, Giulio; Åkesson, Torsten Paul Ake; Akimoto, Ginga; Akimov, Andrei; Alam, Muhammad Aftab; Albert, Justin; Albrand, Solveig; Alconada Verzini, Maria Josefina; Aleksa, Martin; Aleksandrov, Igor; Alessandria, Franco; Alexa, Calin; Alexander, Gideon; Alexandre, Gauthier; Alexopoulos, Theodoros; Alhroob, Muhammad; Aliev, Malik; Alimonti, Gianluca; Alio, Lion; Alison, John; Allbrooke, Benedict; Allison, Lee John; Allport, Phillip; Allwood-Spiers, Sarah; Almond, John; Aloisio, Alberto; Alon, Raz; Alonso, Alejandro; Alonso, Francisco; Altheimer, Andrew David; Alvarez Gonzalez, Barbara; Alviggi, Mariagrazia; Amako, Katsuya; Amaral Coutinho, Yara; Amelung, Christoph; Ammosov, Vladimir; Amor Dos Santos, Susana Patricia; Amorim, Antonio; Amoroso, Simone; Amram, Nir; Anastopoulos, Christos; Ancu, Lucian Stefan; Andari, Nansi; Andeen, Timothy; Anders, Christoph Falk; Anders, Gabriel; Anderson, Kelby; Andreazza, Attilio; Andrei, George Victor; Anduaga, Xabier; Angelidakis, Stylianos; Anger, Philipp; Angerami, Aaron; Anghinolfi, Francis; Anisenkov, Alexey; Anjos, Nuno; Annovi, Alberto; Antonaki, Ariadni; Antonelli, Mario; Antonov, Alexey; Antos, Jaroslav; Anulli, Fabio; Aoki, Masato; Aperio Bella, Ludovica; Apolle, Rudi; Arabidze, Giorgi; Aracena, Ignacio; Arai, Yasuo; Arce, Ayana; Arfaoui, Samir; Arguin, Jean-Francois; Argyropoulos, Spyridon; Arik, Engin; Arik, Metin; Armbruster, Aaron James; Arnaez, Olivier; Arnal, Vanessa; Arslan, Ozan; Artamonov, Andrei; Artoni, Giacomo; Asai, Shoji; Asbah, Nedaa; Ask, Stefan; Åsman, Barbro; Asquith, Lily; Assamagan, Ketevi; Astalos, Robert; Astbury, Alan; Atkinson, Markus; Atlay, Naim Bora; Auerbach, Benjamin; Auge, Etienne; Augsten, Kamil; Aurousseau, Mathieu; Avolio, Giuseppe; Axen, David; Azuelos, Georges; Azuma, Yuya; Baak, Max; Bacci, Cesare; Bach, Andre; Bachacou, Henri; Bachas, Konstantinos; Backes, Moritz; Backhaus, Malte; Backus Mayes, John; Badescu, Elisabeta; Bagiacchi, Paolo; Bagnaia, Paolo; Bai, Yu; Bailey, David; Bain, Travis; Baines, John; Baker, Oliver Keith; Baker, Sarah; Balek, Petr; Balli, Fabrice; Banas, Elzbieta; Banerjee, Swagato; Banfi, Danilo; Bangert, Andrea Michelle; Bansal, Vikas; Bansil, Hardeep Singh; Barak, Liron; Baranov, Sergei; Barber, Tom; Barberio, Elisabetta Luigia; Barberis, Dario; Barbero, Marlon; Bardin, Dmitri; Barillari, Teresa; Barisonzi, Marcello; Barklow, Timothy; Barlow, Nick; Barnett, Bruce; Barnett, Michael; Baroncelli, Antonio; Barone, Gaetano; Barr, Alan; Barreiro, Fernando; Barreiro Guimarães da Costa, João; Bartoldus, Rainer; Barton, Adam Edward; Bartsch, Valeria; Bassalat, Ahmed; Basye, Austin; Bates, Richard; Batkova, Lucia; Batley, Richard; Battistin, Michele; Bauer, Florian; Bawa, Harinder Singh; Beale, Steven; Beau, Tristan; Beauchemin, Pierre-Hugues; Beccherle, Roberto; Bechtle, Philip; Beck, Hans Peter; Becker, Anne Kathrin; Becker, Sebastian; Beckingham, Matthew; Beddall, Andrew; Beddall, Ayda; Bedikian, Sourpouhi; Bednyakov, Vadim; Bee, Christopher; Beemster, Lars; Beermann, Thomas; Begel, Michael; Belanger-Champagne, Camille; Bell, Paul; Bell, William; Bella, Gideon; Bellagamba, Lorenzo; Bellerive, Alain; Bellomo, Massimiliano; Belloni, Alberto; Beloborodova, Olga; Belotskiy, Konstantin; Beltramello, Olga; Benary, Odette; Benchekroun, Driss; Bendtz, Katarina; Benekos, Nektarios; Benhammou, Yan; Benhar Noccioli, Eleonora; Benitez Garcia, Jorge-Armando; Benjamin, Douglas; Bensinger, James; Benslama, Kamal; Bentvelsen, Stan; Berge, David; Bergeaas Kuutmann, Elin; Berger, Nicolas; Berghaus, Frank; Berglund, Elina; Beringer, Jürg; Bernard, Clare; Bernat, Pauline; Bernhard, Ralf; Bernius, Catrin; Bernlochner, Florian Urs; Berry, Tracey; Berta, Peter; Bertella, Claudia; Bertolucci, Federico; Besana, Maria Ilaria; Besjes, Geert-Jan; Bessidskaia, Olga; Besson, Nathalie; Bethke, Siegfried; Bhimji, Wahid; Bianchi, Riccardo-Maria; Bianchini, Louis; Bianco, Michele; Biebel, Otmar; Bieniek, Stephen Paul; Bierwagen, Katharina; Biesiada, Jed; Biglietti, Michela; Bilbao De Mendizabal, Javier; Bilokon, Halina; Bindi, Marcello; Binet, Sebastien; Bingul, Ahmet; Bini, Cesare; Bittner, Bernhard; Black, Curtis; Black, James; Black, Kevin; Blackburn, Daniel; Blair, Robert; Blanchard, Jean-Baptiste; Blazek, Tomas; Bloch, Ingo; Blocker, Craig; Blocki, Jacek; Blum, Walter; Blumenschein, Ulrike; Bobbink, Gerjan; Bobrovnikov, Victor; Bocchetta, Simona Serena; Bocci, Andrea; Boddy, Christopher Richard; Boehler, Michael; Boek, Jennifer; Boek, Thorsten Tobias; Boelaert, Nele; Bogaerts, Joannes Andreas; Bogdanchikov, Alexander; Bogouch, Andrei; Bohm, Christian; Bohm, Jan; Boisvert, Veronique; Bold, Tomasz; Boldea, Venera; Boldyrev, Alexey; Bolnet, Nayanka Myriam; Bomben, Marco; Bona, Marcella; Boonekamp, Maarten; Bordoni, Stefania; Borer, Claudia; Borisov, Anatoly; Borissov, Guennadi; Borri, Marcello; Borroni, Sara; Bortfeldt, Jonathan; Bortolotto, Valerio; Bos, Kors; Boscherini, Davide; Bosman, Martine; Boterenbrood, Hendrik; Bouchami, Jihene; Boudreau, Joseph; Bouhova-Thacker, Evelina Vassileva; Boumediene, Djamel Eddine; Bourdarios, Claire; Bousson, Nicolas; Boutouil, Sara; Boveia, Antonio; Boyd, James; Boyko, Igor; Bozovic-Jelisavcic, Ivanka; Bracinik, Juraj; Branchini, Paolo; Brandt, Andrew; Brandt, Gerhard; Brandt, Oleg; Bratzler, Uwe; Brau, Benjamin; Brau, James; Braun, Helmut; Brazzale, Simone Federico; Brelier, Bertrand; Brendlinger, Kurt; Brenner, Richard; Bressler, Shikma; Bristow, Timothy Michael; Britton, Dave; Brochu, Frederic; Brock, Ian; Brock, Raymond; Broggi, Francesco; Bromberg, Carl; Bronner, Johanna; Brooijmans, Gustaaf; Brooks, Timothy; Brooks, William; Brost, Elizabeth; Brown, Gareth; Brown, Jonathan; Bruckman de Renstrom, Pawel; Bruncko, Dusan; Bruneliere, Renaud; Brunet, Sylvie; Bruni, Alessia; Bruni, Graziano; Bruschi, Marco; Bryngemark, Lene; Buanes, Trygve; Buat, Quentin; Bucci, Francesca; Buchanan, James; Buchholz, Peter; Buckingham, Ryan; Buckley, Andrew; Buda, Stelian Ioan; Budagov, Ioulian; Budick, Burton; Buehrer, Felix; Bugge, Lars; Bulekov, Oleg; Bundock, Aaron Colin; Bunse, Moritz; Burckhart, Helfried; Burdin, Sergey; Burgess, Thomas; Burke, Stephen; Burmeister, Ingo; Busato, Emmanuel; Büscher, Volker; Bussey, Peter; Buszello, Claus-Peter; Butler, Bart; Butler, John; Butt, Aatif Imtiaz; Buttar, Craig; Butterworth, Jonathan; Buttinger, William; Buzatu, Adrian; Byszewski, Marcin; Cabrera Urbán, Susana; Caforio, Davide; Cakir, Orhan; Calafiura, Paolo; Calderini, Giovanni; Calfayan, Philippe; Calkins, Robert; Caloba, Luiz; Caloi, Rita; Calvet, David; Calvet, Samuel; Camacho Toro, Reina; Camarri, Paolo; Cameron, David; Caminada, Lea Michaela; Caminal Armadans, Roger; Campana, Simone; Campanelli, Mario; Canale, Vincenzo; Canelli, Florencia; Canepa, Anadi; Cantero, Josu; Cantrill, Robert; Cao, Tingting; Capeans Garrido, Maria Del Mar; Caprini, Irinel; Caprini, Mihai; Capua, Marcella; Caputo, Regina; Cardarelli, Roberto; Carli, Tancredi; Carlino, Gianpaolo; Carminati, Leonardo; Caron, Sascha; Carquin, Edson; Carrillo-Montoya, German D; Carter, Antony; Carter, Janet; Carvalho, João; Casadei, Diego; Casado, Maria Pilar; Caso, Carlo; Castaneda-Miranda, Elizabeth; Castelli, Angelantonio; Castillo Gimenez, Victoria; Castro, Nuno Filipe; Cataldi, Gabriella; Catastini, Pierluigi; Catinaccio, Andrea; Catmore, James; Cattai, Ariella; Cattani, Giordano; Caughron, Seth; Cavaliere, Viviana; Cavalli, Donatella; Cavalli-Sforza, Matteo; Cavasinni, Vincenzo; Ceradini, Filippo; Cerio, Benjamin; Santiago Cerqueira, Augusto; Cerri, Alessandro; Cerrito, Lucio; Cerutti, Fabio; Cervelli, Alberto; Cetin, Serkant Ali; Chafaq, Aziz; Chakraborty, Dhiman; Chalupkova, Ina; Chan, Kevin; Chang, Philip; Chapleau, Bertrand; Chapman, John Derek; Chapman, John Wehrley; Charlton, Dave; Chavda, Vikash; Chavez Barajas, Carlos Alberto; Cheatham, Susan; Chekanov, Sergei; Chekulaev, Sergey; Chelkov, Gueorgui; Chelstowska, Magda Anna; Chen, Chunhui; Chen, Hucheng; Chen, Karen; Chen, Shenjian; Chen, Xin; Chen, Yujiao; Cheng, Yangyang; Cheplakov, Alexander; Cherkaoui El Moursli, Rajaa; Chernyatin, Valeriy; Cheu, Elliott; Chevalier, Laurent; Chiarella, Vitaliano; Chiefari, Giovanni; Childers, John Taylor; Chilingarov, Alexandre; Chiodini, Gabriele; Chisholm, Andrew; Chislett, Rebecca Thalatta; Chitan, Adrian; Chizhov, Mihail; Choudalakis, Georgios; Chouridou, Sofia; Chow, Bonnie Kar Bo; Christidi, Ilektra-Athanasia; Christov, Asen; Chromek-Burckhart, Doris; Chu, Ming-Lee; Chudoba, Jiri; Ciapetti, Guido; Ciftci, Abbas Kenan; Ciftci, Rena; Cinca, Diane; Cindro, Vladimir; Ciocio, Alessandra; Cirilli, Manuela; Cirkovic, Predrag; Citron, Zvi Hirsh; Citterio, Mauro; Ciubancan, Mihai; Clark, Allan G; Clark, Philip James; Clarke, Robert; Clemens, Jean-Claude; Clement, Benoit; Clement, Christophe; Coadou, Yann; Cobal, Marina; Coccaro, Andrea; Cochran, James H; Coelli, Simone; Coffey, Laurel; Cogan, Joshua Godfrey; Coggeshall, James; Colas, Jacques; Cole, Brian; Cole, Stephen; Colijn, Auke-Pieter; Collins-Tooth, Christopher; Collot, Johann; Colombo, Tommaso; Colon, German; Compostella, Gabriele; Conde Muiño, Patricia; Coniavitis, Elias; Conidi, Maria Chiara; Consonni, Sofia Maria; Consorti, Valerio; Constantinescu, Serban; Conta, Claudio; Conti, Geraldine; Conventi, Francesco; Cooke, Mark; Cooper, Ben; Cooper-Sarkar, Amanda; Cooper-Smith, Neil; Copic, Katherine; Cornelissen, Thijs; Corradi, Massimo; Corriveau, Francois; Corso-Radu, Alina; Cortes-Gonzalez, Arely; Cortiana, Giorgio; Costa, Giuseppe; Costa, María José; Costanzo, Davide; Côté, David; Cottin, Giovanna; Courneyea, Lorraine; Cowan, Glen; Cox, Brian; Cranmer, Kyle; Cree, Graham; Crépé-Renaudin, Sabine; Crescioli, Francesco; Cristinziani, Markus; Crosetti, Giovanni; Cuciuc, Constantin-Mihai; Cuenca Almenar, Cristóbal; Cuhadar Donszelmann, Tulay; Cummings, Jane; Curatolo, Maria; Cuthbert, Cameron; Czirr, Hendrik; Czodrowski, Patrick; Czyczula, Zofia; D'Auria, Saverio; D'Onofrio, Monica; D'Orazio, Alessia; Da Cunha Sargedas De Sousa, Mario Jose; Da Via, Cinzia; Dabrowski, Wladyslaw; Dafinca, Alexandru; Dai, Tiesheng; Dallaire, Frederick; Dallapiccola, Carlo; Dam, Mogens; Damiani, Daniel; Daniells, Andrew Christopher; Dao, Valerio; Darbo, Giovanni; Darlea, Georgiana Lavinia; Darmora, Smita; Dassoulas, James; Davey, Will; David, Claire; Davidek, Tomas; Davies, Eleanor; Davies, Merlin; Davignon, Olivier; Davison, Adam; Davygora, Yuriy; Dawe, Edmund; Dawson, Ian; Daya-Ishmukhametova, Rozmin; De, Kaushik; de Asmundis, Riccardo; De Castro, Stefano; De Cecco, Sandro; de Graat, Julien; De Groot, Nicolo; de Jong, Paul; De La Taille, Christophe; De la Torre, Hector; De Lorenzi, Francesco; De Nooij, Lucie; De Pedis, Daniele; De Salvo, Alessandro; De Sanctis, Umberto; De Santo, Antonella; De Vivie De Regie, Jean-Baptiste; De Zorzi, Guido; Dearnaley, William James; Debbe, Ramiro; Debenedetti, Chiara; Dechenaux, Benjamin; Dedovich, Dmitri; Degenhardt, James; Del Peso, Jose; Del Prete, Tarcisio; Delemontex, Thomas; Deliot, Frederic; Deliyergiyev, Maksym; Dell'Acqua, Andrea; Dell'Asta, Lidia; Della Pietra, Massimo; della Volpe, Domenico; Delmastro, Marco; Delsart, Pierre-Antoine; Deluca, Carolina; Demers, Sarah; Demichev, Mikhail; Demilly, Aurelien; Demirkoz, Bilge; Denisov, Sergey; Derendarz, Dominik; Derkaoui, Jamal Eddine; Derue, Frederic; Dervan, Paul; Desch, Klaus Kurt; Deviveiros, Pier-Olivier; Dewhurst, Alastair; DeWilde, Burton; Dhaliwal, Saminder; Dhullipudi, Ramasudhakar; Di Ciaccio, Anna; Di Ciaccio, Lucia; Di Donato, Camilla; Di Girolamo, Alessandro; Di Girolamo, Beniamino; Di Mattia, Alessandro; Di Micco, Biagio; Di Nardo, Roberto; Di Simone, Andrea; Di Sipio, Riccardo; Di Valentino, David; Diaz, Marco Aurelio; Diehl, Edward; Dietrich, Janet; Dietzsch, Thorsten; Diglio, Sara; Dindar Yagci, Kamile; Dingfelder, Jochen; Dionisi, Carlo; Dita, Petre; Dita, Sanda; Dittus, Fridolin; Djama, Fares; Djobava, Tamar; Barros do Vale, Maria Aline; Do Valle Wemans, André; Doan, Thi Kieu Oanh; Dobos, Daniel; Dobson, Ellie; Dodd, Jeremy; Doglioni, Caterina; Doherty, Tom; Dohmae, Takeshi; Doi, Yoshikuni; Dolejsi, Jiri; Dolezal, Zdenek; Dolgoshein, Boris; Donadelli, Marisilvia; Donati, Simone; Donini, Julien; Dopke, Jens; Doria, Alessandra; Dos Anjos, Andre; Dotti, Andrea; Dova, Maria-Teresa; Doyle, Tony; Dris, Manolis; Dubbert, Jörg; Dube, Sourabh; Dubreuil, Emmanuelle; Duchovni, Ehud; Duckeck, Guenter; Duda, Dominik; Dudarev, Alexey; Dudziak, Fanny; Duflot, Laurent; Duguid, Liam; Dührssen, Michael; Dunford, Monica; Duran Yildiz, Hatice; Düren, Michael; Dwuznik, Michal; Ebke, Johannes; Edson, William; Edwards, Clive; Edwards, Nicholas Charles; 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Fayard, Louis; Federic, Pavol; Fedin, Oleg; Fedorko, Wojciech; Fehling-Kaschek, Mirjam; Feligioni, Lorenzo; Feng, Cunfeng; Feng, Eric; Feng, Haolu; Fenyuk, Alexander; Ferencei, Jozef; Fernando, Waruna; Ferrag, Samir; Ferrando, James; Ferrara, Valentina; Ferrari, Arnaud; Ferrari, Pamela; Ferrari, Roberto; Ferreira de Lima, Danilo Enoque; Ferrer, Antonio; Ferrere, Didier; Ferretti, Claudio; Ferretto Parodi, Andrea; Fiascaris, Maria; Fiedler, Frank; Filipčič, Andrej; Filipuzzi, Marco; Filthaut, Frank; Fincke-Keeler, Margret; Finelli, Kevin Daniel; Fiolhais, Miguel; Fiorini, Luca; Firan, Ana; Fischer, Julia; Fisher, Matthew; Fitzgerald, Eric Andrew; Flechl, Martin; Fleck, Ivor; Fleischmann, Philipp; Fleischmann, Sebastian; Fletcher, Gareth Thomas; Fletcher, Gregory; Flick, Tobias; Floderus, Anders; Flores Castillo, Luis; Florez Bustos, Andres Carlos; Flowerdew, Michael; Fonseca Martin, Teresa; Formica, Andrea; Forti, Alessandra; Fortin, Dominique; Fournier, Daniel; Fox, Harald; Francavilla, Paolo; 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Geerts, Daniël Alphonsus Adrianus; Geich-Gimbel, Christoph; Gellerstedt, Karl; Gemme, Claudia; Gemmell, Alistair; Genest, Marie-Hélène; Gentile, Simonetta; George, Matthias; George, Simon; Gerbaudo, Davide; Gershon, Avi; Ghazlane, Hamid; Ghodbane, Nabil; Giacobbe, Benedetto; Giagu, Stefano; Giangiobbe, Vincent; Giannetti, Paola; Gianotti, Fabiola; Gibbard, Bruce; Gibson, Stephen; Gilchriese, Murdock; Gillam, Thomas; Gillberg, Dag; Gillman, Tony; Gingrich, Douglas; Giokaris, Nikos; Giordani, MarioPaolo; Giordano, Raffaele; Giorgi, Francesco Michelangelo; Giovannini, Paola; Giraud, Pierre-Francois; Giugni, Danilo; Giuliani, Claudia; Giunta, Michele; Gjelsten, Børge Kile; Gkialas, Ioannis; Gladilin, Leonid; Glasman, Claudia; Glatzer, Julian; Glazov, Alexandre; Glonti, George; Goblirsch-kolb, Maximilian; Goddard, Jack Robert; Godfrey, Jennifer; Godlewski, Jan; Goeringer, Christian; Goldfarb, Steven; Golling, Tobias; Golubkov, Dmitry; Gomes, Agostinho; Gomez Fajardo, Luz Stella; Gonçalo, Ricardo; Goncalves Pinto Firmino Da Costa, Joao; Gonella, Laura; González de la Hoz, Santiago; Gonzalez Parra, Garoe; Gonzalez Silva, Laura; Gonzalez-Sevilla, Sergio; Goodson, Jeremiah Jet; Goossens, Luc; Gorbounov, Petr Andreevich; Gordon, Howard; Gorelov, Igor; Gorfine, Grant; Gorini, Benedetto; Gorini, Edoardo; Gorišek, Andrej; Gornicki, Edward; Goshaw, Alfred; Gössling, Claus; Gostkin, Mikhail Ivanovitch; Gough Eschrich, Ivo; Gouighri, Mohamed; Goujdami, Driss; Goulette, Marc Phillippe; Goussiou, Anna; Goy, Corinne; Gozpinar, Serdar; Grabas, Herve Marie Xavier; Graber, Lars; Grabowska-Bold, Iwona; Grafström, Per; Grahn, Karl-Johan; Gramling, Johanna Lena; Gramstad, Eirik; Grancagnolo, Francesco; Grancagnolo, Sergio; Grassi, Valerio; Gratchev, Vadim; Gray, Heather; Gray, Julia Ann; Graziani, Enrico; Grebenyuk, Oleg; Greenwood, Zeno Dixon; Gregersen, Kristian; Gregor, Ingrid-Maria; Grenier, Philippe; Griffiths, Justin; Grigalashvili, Nugzar; Grillo, Alexander; Grimm, Kathryn; Grinstein, Sebastian; Gris, Philippe Luc Yves; Grishkevich, Yaroslav; Grivaz, Jean-Francois; Grohs, Johannes Philipp; Grohsjean, Alexander; Gross, Eilam; Grosse-Knetter, Joern; Groth-Jensen, Jacob; Grout, Zara Jane; Grybel, Kai; Guescini, Francesco; Guest, Daniel; Gueta, Orel; Guicheney, Christophe; Guido, Elisa; Guillemin, Thibault; Guindon, Stefan; Gul, Umar; Gumpert, Christian; Gunther, Jaroslav; Guo, Jun; Gupta, Shaun; Gutierrez, Phillip; Gutierrez Ortiz, Nicolas Gilberto; Gutschow, Christian; Guttman, Nir; Gutzwiller, Olivier; Guyot, Claude; Gwenlan, Claire; Gwilliam, Carl; Haas, Andy; Haber, Carl; Hadavand, Haleh Khani; Haefner, Petra; Hageboeck, Stephan; Hajduk, Zbigniew; Hakobyan, Hrachya; Hall, David; Halladjian, Garabed; Hamacher, Klaus; Hamal, Petr; Hamano, Kenji; Hamer, Matthias; Hamilton, Andrew; Hamilton, Samuel; Han, Liang; Hanagaki, Kazunori; Hanawa, Keita; Hance, Michael; Handel, Carsten; Hanke, Paul; Hansen, John Renner; Hansen, Jørgen Beck; Hansen, Jorn Dines; Hansen, Peter Henrik; Hansson, Per; Hara, Kazuhiko; Hard, Andrew; Harenberg, Torsten; Harkusha, Siarhei; Harper, Devin; Harrington, Robert; Harris, Orin; Harrison, Paul Fraser; Hartjes, Fred; Harvey, Alex; Hasegawa, Satoshi; Hasegawa, Yoji; Hassani, Samira; Haug, Sigve; Hauschild, Michael; Hauser, Reiner; Havranek, Miroslav; Hawkes, Christopher; Hawkings, Richard John; Hawkins, Anthony David; Hayashi, Takayasu; Hayden, Daniel; Hays, Chris; Hayward, Helen; Haywood, Stephen; Head, Simon; Heck, Tobias; Hedberg, Vincent; Heelan, Louise; Heim, Sarah; Heinemann, Beate; Heisterkamp, Simon; Hejbal, Jiri; Helary, Louis; Heller, Claudio; Heller, Matthieu; Hellman, Sten; Hellmich, Dennis; Helsens, Clement; Henderson, James; Henderson, Robert; Henrichs, Anna; Henriques Correia, Ana Maria; Henrot-Versille, Sophie; Hensel, Carsten; Herbert, Geoffrey Henry; Medina Hernandez, Carlos; Hernández Jiménez, Yesenia; Herrberg-Schubert, Ruth; Herten, Gregor; Hertenberger, Ralf; Hervas, Luis; Hesketh, Gavin Grant; Hessey, Nigel; Hickling, Robert; Higón-Rodriguez, Emilio; Hill, John; Hiller, Karl Heinz; Hillert, Sonja; Hillier, Stephen; Hinchliffe, Ian; Hines, Elizabeth; Hirose, Minoru; Hirschbuehl, Dominic; Hobbs, John; Hod, Noam; Hodgkinson, Mark; Hodgson, Paul; Hoecker, Andreas; Hoeferkamp, Martin; Hoffman, Julia; Hoffmann, Dirk; Hofmann, Julia Isabell; Hohlfeld, Marc; Holmgren, Sven-Olof; Hong, Tae Min; Hooft van Huysduynen, Loek; Hostachy, Jean-Yves; Hou, Suen; Hoummada, Abdeslam; Howard, Jacob; Howarth, James; Hrabovsky, Miroslav; Hristova, Ivana; Hrivnac, Julius; Hryn'ova, Tetiana; Hsu, Pai-hsien Jennifer; Hsu, Shih-Chieh; Hu, Diedi; Hu, Xueye; Huang, Yanping; Hubacek, Zdenek; Hubaut, Fabrice; Huegging, Fabian; Huettmann, Antje; Huffman, Todd Brian; Hughes, Emlyn; Hughes, Gareth; Huhtinen, Mika; Hülsing, Tobias Alexander; Hurwitz, Martina; Huseynov, Nazim; Huston, Joey; Huth, John; Iacobucci, Giuseppe; Iakovidis, Georgios; Ibragimov, Iskander; Iconomidou-Fayard, Lydia; Idarraga, John; Iengo, Paolo; Igonkina, Olga; Iizawa, Tomoya; Ikegami, Yoichi; Ikematsu, Katsumasa; Ikeno, Masahiro; Iliadis, Dimitrios; Ilic, Nikolina; Inamaru, Yuki; Ince, Tayfun; Ioannou, Pavlos; Iodice, Mauro; Iordanidou, Kalliopi; Ippolito, Valerio; Irles Quiles, Adrian; Isaksson, Charlie; Ishino, Masaya; Ishitsuka, Masaki; Ishmukhametov, Renat; Issever, Cigdem; Istin, Serhat; Ivashin, Anton; Iwanski, Wieslaw; Iwasaki, Hiroyuki; Izen, Joseph; Izzo, Vincenzo; Jackson, Brett; Jackson, John; Jackson, Matthew; Jackson, Paul; Jaekel, Martin; Jain, Vivek; Jakobs, Karl; Jakobsen, Sune; Jakoubek, Tomas; Jakubek, Jan; Jamin, David Olivier; Jana, Dilip; Jansen, Eric; Jansen, Hendrik; Janssen, Jens; Janus, Michel; Jared, Richard; Jarlskog, Göran; Jeanty, Laura; Jeng, Geng-yuan; Jen-La Plante, Imai; Jennens, David; Jenni, Peter; Jentzsch, Jennifer; Jeske, Carl; Jézéquel, Stéphane; Jha, Manoj Kumar; Ji, Haoshuang; Ji, Weina; Jia, Jiangyong; Jiang, Yi; Jimenez Belenguer, Marcos; Jin, Shan; Jinnouchi, Osamu; Joergensen, Morten Dam; Joffe, David; Johansson, Erik; Johansson, Per; Johns, Kenneth; Jon-And, Kerstin; Jones, Graham; Jones, Roger; Jones, Tim; Jorge, Pedro; Joshi, Kiran Daniel; Jovicevic, Jelena; Ju, Xiangyang; Jung, Christian; Jungst, Ralph Markus; Jussel, Patrick; Juste Rozas, Aurelio; Kaci, Mohammed; Kaczmarska, Anna; Kadlecik, Peter; Kado, Marumi; Kagan, Harris; Kagan, Michael; Kajomovitz, Enrique; Kalinin, Sergey; Kama, Sami; Kanaya, Naoko; Kaneda, Michiru; Kaneti, Steven; Kanno, Takayuki; Kantserov, Vadim; Kanzaki, Junichi; Kaplan, Benjamin; Kapliy, Anton; Kar, Deepak; Karakostas, Konstantinos; Karastathis, Nikolaos; Karnevskiy, Mikhail; Karpov, Sergey; Karthik, Krishnaiyengar; Kartvelishvili, Vakhtang; Karyukhin, Andrey; Kashif, Lashkar; Kasieczka, Gregor; Kass, Richard; Kastanas, Alex; Kataoka, Yousuke; Katre, Akshay; Katzy, Judith; Kaushik, Venkatesh; Kawagoe, Kiyotomo; Kawamoto, Tatsuo; Kawamura, Gen; Kazama, Shingo; Kazanin, Vassili; Kazarinov, Makhail; Keeler, Richard; Keener, Paul; Kehoe, Robert; Keil, Markus; Keller, John; Keoshkerian, Houry; Kepka, Oldrich; Kerševan, Borut Paul; Kersten, Susanne; Kessoku, Kohei; Keung, Justin; Khalil-zada, Farkhad; Khandanyan, Hovhannes; Khanov, Alexander; Kharchenko, Dmitri; Khodinov, Alexander; Khomich, Andrei; Khoo, Teng Jian; Khoriauli, Gia; Khoroshilov, Andrey; Khovanskiy, Valery; Khramov, Evgeniy; Khubua, Jemal; Kim, Hyeon Jin; Kim, Shinhong; Kimura, Naoki; Kind, Oliver; King, Barry; King, Matthew; King, Robert Steven Beaufoy; King, Samuel Burton; Kirk, Julie; Kiryunin, Andrey; Kishimoto, Tomoe; Kisielewska, Danuta; Kitamura, Takumi; Kittelmann, Thomas; Kiuchi, Kenji; Kladiva, Eduard; Klein, Max; Klein, Uta; Kleinknecht, Konrad; Klimek, Pawel; Klimentov, Alexei; Klingenberg, Reiner; Klinger, Joel Alexander; Klinkby, Esben; Klioutchnikova, Tatiana; Klok, Peter; Kluge, Eike-Erik; Kluit, Peter; Kluth, Stefan; Kneringer, Emmerich; Knoops, Edith; Knue, Andrea; Ko, Byeong Rok; Kobayashi, Tomio; Kobel, Michael; Kocian, Martin; Kodys, Peter; Koenig, Sebastian; Koevesarki, Peter; Koffas, Thomas; Koffeman, Els; Kogan, Lucy Anne; Kohlmann, Simon; Kohn, Fabian; Kohout, Zdenek; Kohriki, Takashi; Koi, Tatsumi; Kolanoski, Hermann; Koletsou, Iro; Koll, James; Komar, Aston; Komori, Yuto; Kondo, Takahiko; Köneke, Karsten; König, Adriaan; Kono, Takanori; Konoplich, Rostislav; Konstantinidis, Nikolaos; Kopeliansky, Revital; Koperny, Stefan; Köpke, Lutz; Kopp, Anna Katharina; Korcyl, Krzysztof; Kordas, Kostantinos; Korn, Andreas; Korol, Aleksandr; Korolkov, Ilya; Korolkova, Elena; Korotkov, Vladislav; Kortner, Oliver; Kortner, Sandra; Kostyukhin, Vadim; Kotov, Sergey; Kotov, Vladislav; Kotwal, Ashutosh; Kourkoumelis, Christine; Kouskoura, Vasiliki; Koutsman, Alex; Kowalewski, Robert Victor; Kowalski, Tadeusz; Kozanecki, Witold; Kozhin, Anatoly; Kral, Vlastimil; Kramarenko, Viktor; Kramberger, Gregor; Krasny, Mieczyslaw Witold; Krasznahorkay, Attila; Kraus, Jana; Kravchenko, Anton; Kreiss, Sven; Kretzschmar, Jan; Kreutzfeldt, Kristof; Krieger, Nina; Krieger, Peter; Kroeninger, Kevin; Kroha, Hubert; Kroll, Joe; Kroseberg, Juergen; Krstic, Jelena; Kruchonak, Uladzimir; Krüger, Hans; Kruker, Tobias; Krumnack, Nils; Krumshteyn, Zinovii; Kruse, Amanda; Kruse, Mark; Kruskal, Michael; Kubota, Takashi; Kuday, Sinan; Kuehn, Susanne; Kugel, Andreas; Kuhl, Thorsten; Kukhtin, Victor; Kulchitsky, Yuri; Kuleshov, Sergey; Kuna, Marine; Kunkle, Joshua; Kupco, Alexander; Kurashige, Hisaya; Kurata, Masakazu; Kurochkin, Yurii; Kurumida, Rie; Kus, Vlastimil; Kuwertz, Emma Sian; Kuze, Masahiro; Kvita, Jiri; Kwee, Regina; La Rosa, Alessandro; La Rotonda, Laura; Labarga, Luis; Lablak, Said; Lacasta, Carlos; Lacava, Francesco; Lacey, James; Lacker, Heiko; Lacour, Didier; Lacuesta, Vicente Ramón; Ladygin, Evgueni; Lafaye, Remi; Laforge, Bertrand; Lagouri, Theodota; Lai, Stanley; Laier, Heiko; Laisne, Emmanuel; Lambourne, Luke; Lampen, Caleb; Lampl, Walter; Lançon, Eric; Landgraf, Ulrich; Landon, Murrough; Lang, Valerie Susanne; Lange, Clemens; Lankford, Andrew; Lanni, Francesco; Lantzsch, Kerstin; Lanza, Agostino; Laplace, Sandrine; Lapoire, Cecile; Laporte, Jean-Francois; Lari, Tommaso; Larner, Aimee; Lassnig, Mario; Laurelli, Paolo; Lavorini, Vincenzo; Lavrijsen, Wim; Laycock, Paul; Le, Bao Tran; Le Dortz, Olivier; Le Guirriec, Emmanuel; Le Menedeu, Eve; LeCompte, Thomas; Ledroit-Guillon, Fabienne Agnes Marie; Lee, Claire Alexandra; Lee, Hurng-Chun; Lee, Jason; Lee, Shih-Chang; Lee, Lawrence; Lefebvre, Guillaume; Lefebvre, Michel; Legendre, Marie; Legger, Federica; Leggett, Charles; Lehan, Allan; Lehmacher, Marc; Lehmann Miotto, Giovanna; Leister, Andrew Gerard; Leite, Marco Aurelio Lisboa; Leitner, Rupert; Lellouch, Daniel; Lemmer, Boris; Lendermann, Victor; Leney, Katharine; Lenz, Tatiana; Lenzen, Georg; Lenzi, Bruno; Leone, Robert; Leonhardt, Kathrin; Leontsinis, Stefanos; Leroy, Claude; Lessard, Jean-Raphael; Lester, Christopher; Lester, Christopher Michael; Levêque, Jessica; Levin, Daniel; Levinson, Lorne; Lewis, Adrian; Lewis, George; Leyko, Agnieszka; Leyton, Michael; Li, Bing; Li, Bo; Li, Haifeng; Li, Ho Ling; Li, Shu; Li, Xuefei; Liang, Zhijun; Liao, Hongbo; Liberti, Barbara; Lichard, Peter; Lie, Ki; Liebal, Jessica; Liebig, Wolfgang; Limbach, Christian; Limosani, Antonio; Limper, Maaike; Lin, Simon; Linde, Frank; Lindquist, Brian Edward; Linnemann, James; Lipeles, Elliot; Lipniacka, Anna; Lisovyi, Mykhailo; Liss, Tony; Lissauer, David; Lister, Alison; Litke, Alan; Liu, Bo; Liu, Dong; Liu, Jianbei; Liu, Kun; Liu, Lulu; Liu, Miaoyuan; Liu, Minghui; Liu, Yanwen; Livan, Michele; Livermore, Sarah; Lleres, Annick; Llorente Merino, Javier; Lloyd, Stephen; Lo Sterzo, Francesco; Lobodzinska, Ewelina; Loch, Peter; Lockman, William; Loddenkoetter, Thomas; Loebinger, Fred; Loevschall-Jensen, Ask Emil; Loginov, Andrey; Loh, Chang Wei; Lohse, Thomas; Lohwasser, Kristin; Lokajicek, Milos; Lombardo, Vincenzo Paolo; Long, Robin Eamonn; Lopes, Lourenco; Lopez Mateos, David; Lopez Paredes, Brais; Lorenz, Jeanette; Lorenzo Martinez, Narei; Losada, Marta; Loscutoff, Peter; Losty, Michael; Lou, XinChou; Lounis, Abdenour; Love, Jeremy; Love, Peter; Lowe, Andrew; Lu, Feng; Lubatti, Henry; Luci, Claudio; Lucotte, Arnaud; Ludwig, Dörthe; Ludwig, Inga; Ludwig, Jens; Luehring, Frederick; Lukas, Wolfgang; Luminari, Lamberto; Lund, Esben; Lundberg, Johan; Lundberg, Olof; Lund-Jensen, Bengt; Lungwitz, Matthias; Lynn, David; Lysak, Roman; Lytken, Else; Ma, Hong; Ma, Lian Liang; Maccarrone, Giovanni; Macchiolo, Anna; Maček, Boštjan; Machado Miguens, Joana; Macina, Daniela; Mackeprang, Rasmus; Madar, Romain; Madaras, Ronald; Maddocks, Harvey Jonathan; Mader, Wolfgang; Madsen, Alexander; Maeno, Mayuko; Maeno, Tadashi; Magnoni, Luca; Magradze, Erekle; Mahboubi, Kambiz; Mahlstedt, Joern; Mahmoud, Sara; Mahout, Gilles; Maiani, Camilla; Maidantchik, Carmen; Maio, Amélia; Majewski, Stephanie; Makida, Yasuhiro; Makovec, Nikola; Mal, Prolay; Malaescu, Bogdan; Malecki, Pawel; Maleev, Victor; Malek, Fairouz; Mallik, Usha; Malon, David; Malone, Caitlin; Maltezos, Stavros; Malyshev, Vladimir; Malyukov, Sergei; Mamuzic, Judita; Mandelli, Luciano; Mandić, Igor; Mandrysch, Rocco; Maneira, José; Manfredini, Alessandro; Manhaes de Andrade Filho, Luciano; Manjarres Ramos, Joany Andreina; Mann, Alexander; Manning, Peter; Manousakis-Katsikakis, Arkadios; Mansoulie, Bruno; Mantifel, Rodger; Mapelli, Livio; March, Luis; Marchand, Jean-Francois; Marchese, Fabrizio; Marchiori, Giovanni; Marcisovsky, Michal; Marino, Christopher; Marques, Carlos; Marroquim, Fernando; Marshall, Zach; Marti, Lukas Fritz; Marti-Garcia, Salvador; Martin, Brian; Martin, Brian Thomas; Martin, Jean-Pierre; Martin, Tim; Martin, Victoria Jane; Martin dit Latour, Bertrand; Martinez, Homero; Martinez, Mario; Martin-Haugh, Stewart; Martyniuk, Alex; Marx, Marilyn; Marzano, Francesco; Marzin, Antoine; Masetti, Lucia; Mashimo, Tetsuro; Mashinistov, Ruslan; Masik, Jiri; Maslennikov, Alexey; Massa, Ignazio; Massol, Nicolas; Mastrandrea, Paolo; Mastroberardino, Anna; Masubuchi, Tatsuya; Matsunaga, Hiroyuki; Matsushita, Takashi; Mättig, Peter; Mättig, Stefan; Mattmann, Johannes; Mattravers, Carly; Maurer, Julien; Maxfield, Stephen; Maximov, Dmitriy; Mazini, Rachid; Mazzaferro, Luca; Mazzanti, Marcello; Mc Goldrick, Garrin; Mc Kee, Shawn Patrick; McCarn, Allison; McCarthy, Robert; McCarthy, Tom; McCubbin, Norman; McFarlane, Kenneth; Mcfayden, Josh; Mchedlidze, Gvantsa; Mclaughlan, Tom; McMahon, Steve; McPherson, Robert; Meade, Andrew; Mechnich, Joerg; Mechtel, Markus; Medinnis, Mike; Meehan, Samuel; Meera-Lebbai, Razzak; Mehlhase, Sascha; Mehta, Andrew; Meier, Karlheinz; Meineck, Christian; Meirose, Bernhard; Melachrinos, Constantinos; Mellado Garcia, Bruce Rafael; Meloni, Federico; Mendoza Navas, Luis; Mengarelli, Alberto; Menke, Sven; Meoni, Evelin; Mercurio, Kevin Michael; Mergelmeyer, Sebastian; Meric, Nicolas; Mermod, Philippe; Merola, Leonardo; Meroni, Chiara; Merritt, Frank; Merritt, Hayes; Messina, Andrea; Metcalfe, Jessica; Mete, Alaettin Serhan; Meyer, Carsten; Meyer, Christopher; Meyer, Jean-Pierre; Meyer, Jochen; Meyer, Joerg; Michal, Sebastien; Middleton, Robin; Migas, Sylwia; Mijović, Liza; Mikenberg, Giora; Mikestikova, Marcela; Mikuž, Marko; Miller, David; Mills, Bill; Mills, Corrinne; Milov, Alexander; Milstead, David; Milstein, Dmitry; Minaenko, Andrey; Miñano Moya, Mercedes; Minashvili, Irakli; Mincer, Allen; Mindur, Bartosz; Mineev, Mikhail; Ming, Yao; Mir, Lluisa-Maria; Mirabelli, Giovanni; Mitani, Takashi; Mitrevski, Jovan; Mitsou, Vasiliki A; Mitsui, Shingo; Miyagawa, Paul; Mjörnmark, Jan-Ulf; Moa, Torbjoern; Moeller, Victoria; Mohapatra, Soumya; Mohr, Wolfgang; Molander, Simon; Moles-Valls, Regina; Molfetas, Angelos; Mönig, Klaus; Monini, Caterina; Monk, James; Monnier, Emmanuel; Montejo Berlingen, Javier; Monticelli, Fernando; Monzani, Simone; Moore, Roger; Mora Herrera, Clemencia; Moraes, Arthur; Morange, Nicolas; Morel, Julien; Moreno, Deywis; Moreno Llácer, María; Morettini, Paolo; Morgenstern, Marcus; Morii, Masahiro; Moritz, Sebastian; Morley, Anthony Keith; Mornacchi, Giuseppe; Morris, John; Morvaj, Ljiljana; Moser, Hans-Guenther; Mosidze, Maia; Moss, Josh; Mount, Richard; Mountricha, Eleni; Mouraviev, Sergei; Moyse, Edward; Mudd, Richard; Mueller, Felix; Mueller, James; Mueller, Klemens; Mueller, Thibaut; Mueller, Timo; Muenstermann, Daniel; Munwes, Yonathan; Murillo Quijada, Javier Alberto; Murray, Bill; Mussche, Ido; Musto, Elisa; Myagkov, Alexey; Myska, Miroslav; Nackenhorst, Olaf; Nadal, Jordi; Nagai, Koichi; Nagai, Ryo; Nagai, Yoshikazu; Nagano, Kunihiro; Nagarkar, Advait; Nagasaka, Yasushi; Nagel, Martin; Nairz, Armin Michael; Nakahama, Yu; Nakamura, Koji; Nakamura, Tomoaki; Nakano, Itsuo; Namasivayam, Harisankar; Nanava, Gizo; Napier, Austin; Narayan, Rohin; Nash, Michael; Nattermann, Till; Naumann, Thomas; Navarro, Gabriela; Neal, Homer; Nechaeva, Polina; Neep, Thomas James; Negri, Andrea; Negri, Guido; Negrini, Matteo; Nektarijevic, Snezana; Nelson, Andrew; Nelson, Timothy Knight; Nemecek, Stanislav; Nemethy, Peter; Nepomuceno, Andre Asevedo; Nessi, Marzio; Neubauer, Mark; Neumann, Manuel; Neusiedl, Andrea; Neves, Ricardo; Nevski, Pavel; Newcomer, Mitchel; Newman, Paul; Nguyen, Duong Hai; Nguyen Thi Hong, Van; Nickerson, Richard; Nicolaidou, Rosy; Nicquevert, Bertrand; Nielsen, Jason; Nikiforou, Nikiforos; Nikiforov, Andriy; Nikolaenko, Vladimir; Nikolic-Audit, Irena; Nikolics, Katalin; Nikolopoulos, Konstantinos; Nilsson, Paul; Ninomiya, Yoichi; Nisati, Aleandro; Nisius, Richard; Nobe, Takuya; Nodulman, Lawrence; Nomachi, Masaharu; Nomidis, Ioannis; Norberg, Scarlet; Nordberg, Markus; Novakova, Jana; Nozaki, Mitsuaki; Nozka, Libor; Ntekas, Konstantinos; Nuncio-Quiroz, Adriana-Elizabeth; Nunes Hanninger, Guilherme; Nunnemann, Thomas; Nurse, Emily; O'Brien, Brendan Joseph; O'grady, Fionnbarr; O'Neil, Dugan; O'Shea, Val; Oakes, Louise Beth; Oakham, Gerald; Oberlack, Horst; Ocariz, Jose; Ochi, Atsuhiko; Ochoa, Ines; Oda, Susumu; Odaka, Shigeru; Odier, Jerome; Ogren, Harold; Oh, Alexander; Oh, Seog; Ohm, Christian; Ohshima, Takayoshi; Okamura, Wataru; Okawa, Hideki; Okumura, Yasuyuki; Okuyama, Toyonobu; Olariu, Albert; Olchevski, Alexander; Olivares Pino, Sebastian Andres; Oliveira, Miguel Alfonso; Oliveira Damazio, Denis; Oliver Garcia, Elena; Olivito, Dominick; Olszewski, Andrzej; Olszowska, Jolanta; Onofre, António; Onyisi, Peter; Oram, Christopher; Oreglia, Mark; Oren, Yona; Orestano, Domizia; Orlando, Nicola; Oropeza Barrera, Cristina; Orr, Robert; Osculati, Bianca; Ospanov, Rustem; Otero y Garzon, Gustavo; Otono, Hidetoshi; Ottersbach, John; Ouchrif, Mohamed; Ouellette, Eric; Ould-Saada, Farid; Ouraou, Ahmimed; Oussoren, Koen Pieter; Ouyang, Qun; Ovcharova, Ana; Owen, Mark; Owen, Simon; Ozcan, Veysi Erkcan; Ozturk, Nurcan; Pachal, Katherine; Pacheco Pages, Andres; Padilla Aranda, Cristobal; Pagan Griso, Simone; Paganis, Efstathios; Pahl, Christoph; Paige, Frank; Pais, Preema; Pajchel, Katarina; Palacino, Gabriel; Palestini, Sandro; Pallin, Dominique; Palma, Alberto; Palmer, Jody; Pan, Yibin; Panagiotopoulou, Evgenia; Panduro Vazquez, William; Pani, Priscilla; Panikashvili, Natalia; Panitkin, Sergey; Pantea, Dan; Papadelis, Aras; Papadopoulou, Theodora; Papageorgiou, Konstantinos; Paramonov, Alexander; Paredes Hernandez, Daniela; Parker, Michael Andrew; Parodi, Fabrizio; Parsons, John; Parzefall, Ulrich; Pashapour, Shabnaz; Pasqualucci, Enrico; Passaggio, Stefano; Passeri, Antonio; Pastore, Fernanda; Pastore, Francesca; Pásztor, Gabriella; Pataraia, Sophio; Patel, Nikhul; Pater, Joleen; Patricelli, Sergio; Pauly, Thilo; Pearce, James; Pedersen, Maiken; Pedraza Lopez, Sebastian; Pedraza Morales, Maria Isabel; Peleganchuk, Sergey; Pelikan, Daniel; Peng, Haiping; Penning, Bjoern; Penson, Alexander; Penwell, John; Perepelitsa, Dennis; Perez Cavalcanti, Tiago; Perez Codina, Estel; Pérez García-Estañ, María Teresa; Perez Reale, Valeria; Perini, Laura; Pernegger, Heinz; Perrino, Roberto; Peshekhonov, Vladimir; Peters, Krisztian; Peters, Yvonne; Petersen, Brian; Petersen, Jorgen; Petersen, Troels; Petit, Elisabeth; Petridis, Andreas; Petridou, Chariclia; Petrolo, Emilio; Petrucci, Fabrizio; Petteni, Michele; Pezoa, Raquel; Phillips, Peter William; Piacquadio, Giacinto; Pianori, Elisabetta; Picazio, Attilio; Piccaro, Elisa; Piccinini, Maurizio; Piec, Sebastian Marcin; Piegaia, Ricardo; Pignotti, David; Pilcher, James; Pilkington, Andrew; Pina, João Antonio; Pinamonti, Michele; Pinder, Alex; Pinfold, James; Pingel, Almut; Pinto, Belmiro; Pizio, Caterina; Pleier, Marc-Andre; Pleskot, Vojtech; Plotnikova, Elena; Plucinski, Pawel; Poddar, Sahill; Podlyski, Fabrice; Poettgen, Ruth; Poggioli, Luc; Pohl, David-leon; Pohl, Martin; Polesello, Giacomo; Policicchio, Antonio; Polifka, Richard; Polini, Alessandro; Pollard, Christopher Samuel; Polychronakos, Venetios; Pomeroy, Daniel; Pommès, Kathy; Pontecorvo, Ludovico; Pope, Bernard; Popeneciu, Gabriel Alexandru; Popovic, Dragan; Poppleton, Alan; Portell Bueso, Xavier; Pospelov, Guennady; Pospisil, Stanislav; Potamianos, Karolos; Potrap, Igor; Potter, Christina; Potter, Christopher; Poulard, Gilbert; Poveda, Joaquin; Pozdnyakov, Valery; Prabhu, Robindra; Pralavorio, Pascal; Pranko, Aliaksandr; Prasad, Srivas; Pravahan, Rishiraj; Prell, Soeren; Price, Darren; Price, Joe; Price, Lawrence; Prieur, Damien; Primavera, Margherita; Proissl, Manuel; Prokofiev, Kirill; Prokoshin, Fedor; Protopapadaki, Eftychia-sofia; Protopopescu, Serban; Proudfoot, James; Prudent, Xavier; Przybycien, Mariusz; Przysiezniak, Helenka; Psoroulas, Serena; Ptacek, Elizabeth; Pueschel, Elisa; Puldon, David; Purohit, Milind; Puzo, Patrick; Pylypchenko, Yuriy; Qian, Jianming; Quadt, Arnulf; Quarrie, David; Quayle, William; Quilty, Donnchadha; Radeka, Veljko; Radescu, Voica; Radloff, Peter; Ragusa, Francesco; Rahal, Ghita; Rajagopalan, Srinivasan; Rammensee, Michael; Rammes, Marcus; Randle-Conde, Aidan Sean; Rangel-Smith, Camila; Rao, Kanury; Rauscher, Felix; Rave, Tobias Christian; Ravenscroft, Thomas; Raymond, Michel; Read, Alexander Lincoln; Rebuzzi, Daniela; Redelbach, Andreas; Redlinger, George; 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Roth, Itamar; Rothberg, Joseph; Rousseau, David; Royon, Christophe; Rozanov, Alexandre; Rozen, Yoram; Ruan, Xifeng; Rubbo, Francesco; Rubinskiy, Igor; Ruckstuhl, Nicole; Rud, Viacheslav; Rudolph, Christian; Rudolph, Matthew Scott; Rühr, Frederik; Ruiz-Martinez, Aranzazu; Rumyantsev, Leonid; Rurikova, Zuzana; Rusakovich, Nikolai; Ruschke, Alexander; Rutherfoord, John; Ruthmann, Nils; Ruzicka, Pavel; Ryabov, Yury; Rybar, Martin; Rybkin, Grigori; Ryder, Nick; Saavedra, Aldo; Saddique, Asif; Sadeh, Iftach; Sadrozinski, Hartmut; Sadykov, Renat; Safai Tehrani, Francesco; Sakamoto, Hiroshi; Sakurai, Yuki; Salamanna, Giuseppe; Salamon, Andrea; Saleem, Muhammad; Salek, David; Salihagic, Denis; Salnikov, Andrei; Salt, José; Salvachua Ferrando, Belén; Salvatore, Daniela; Salvatore, Pasquale Fabrizio; Salvucci, Antonio; Salzburger, Andreas; Sampsonidis, Dimitrios; Sanchez, Arturo; Sánchez, Javier; Sanchez Martinez, Victoria; Sandaker, Heidi; Sander, Heinz Georg; Sanders, Michiel; Sandhoff, Marisa; Sandoval, Tanya; Sandoval, Carlos; Sandstroem, Rikard; Sankey, Dave; Sansoni, Andrea; Santoni, Claudio; Santonico, Rinaldo; Santos, Helena; Santoyo Castillo, Itzebelt; Sapp, Kevin; Sapronov, Andrey; Saraiva, João; Sarkisyan-Grinbaum, Edward; Sarrazin, Bjorn; Sarri, Francesca; Sartisohn, Georg; Sasaki, Osamu; Sasaki, Yuichi; Sasao, Noboru; Satsounkevitch, Igor; Sauvage, Gilles; Sauvan, Emmanuel; Sauvan, Jean-Baptiste; Savard, Pierre; Savinov, Vladimir; Savu, Dan Octavian; Sawyer, Craig; Sawyer, Lee; Saxon, David; Saxon, James; Sbarra, Carla; Sbrizzi, Antonio; Scanlon, Tim; Scannicchio, Diana; Scarcella, Mark; Schaarschmidt, Jana; Schacht, Peter; Schaefer, Douglas; Schaelicke, Andreas; Schaepe, Steffen; Schaetzel, Sebastian; Schäfer, Uli; Schaffer, Arthur; Schaile, Dorothee; Schamberger, R. Dean; Scharf, Veit; Schegelsky, Valery; Scheirich, Daniel; Schernau, Michael; Scherzer, Max; Schiavi, Carlo; Schieck, Jochen; Schillo, Christian; Schioppa, Marco; Schlenker, Stefan; Schmidt, Evelyn; Schmieden, Kristof; Schmitt, Christian; Schmitt, Christopher; Schmitt, Sebastian; Schneider, Basil; Schnellbach, Yan Jie; Schnoor, Ulrike; Schoeffel, Laurent; Schoening, Andre; Schorlemmer, Andre Lukas; Schott, Matthias; Schouten, Doug; Schovancova, Jaroslava; Schram, Malachi; Schramm, Steven; Schreyer, Manuel; Schroeder, Christian; Schroer, Nicolai; Schuh, Natascha; Schultens, Martin Johannes; Schultz-Coulon, Hans-Christian; Schulz, Holger; Schumacher, Markus; Schumm, Bruce; Schune, Philippe; Schwartzman, Ariel; Schwegler, Philipp; Schwemling, Philippe; Schwienhorst, Reinhard; Schwindling, Jerome; Schwindt, Thomas; Schwoerer, Maud; Sciacca, Gianfranco; Scifo, Estelle; Sciolla, Gabriella; Scott, Bill; Scutti, Federico; Searcy, Jacob; Sedov, George; Sedykh, Evgeny; Seidel, Sally; Seiden, Abraham; Seifert, Frank; Seixas, José; Sekhniaidze, Givi; Sekula, Stephen; Selbach, Karoline Elfriede; Seliverstov, Dmitry; Sellers, Graham; Seman, Michal; Semprini-Cesari, Nicola; Serfon, Cedric; Serin, Laurent; Serkin, Leonid; Serre, Thomas; Seuster, Rolf; Severini, Horst; Sforza, Federico; Sfyrla, Anna; Shabalina, Elizaveta; Shamim, Mansoora; Shan, Lianyou; Shank, James; Shao, Qi Tao; Shapiro, Marjorie; Shatalov, Pavel; Shaw, Kate; Sherwood, Peter; Shimizu, Shima; Shimojima, Makoto; Shin, Taeksu; Shiyakova, Mariya; Shmeleva, Alevtina; Shochet, Mel; Short, Daniel; Shrestha, Suyog; Shulga, Evgeny; Shupe, Michael; Shushkevich, Stanislav; Sicho, Petr; Sidorov, Dmitri; Sidoti, Antonio; Siegert, Frank; Sijacki, Djordje; Silbert, Ohad; Silva, José; Silver, Yiftah; Silverstein, Daniel; Silverstein, Samuel; Simak, Vladislav; Simard, Olivier; Simic, Ljiljana; Simion, Stefan; Simioni, Eduard; Simmons, Brinick; Simoniello, Rosa; Simonyan, Margar; Sinervo, Pekka; Sinev, Nikolai; Sipica, Valentin; Siragusa, Giovanni; Sircar, Anirvan; Sisakyan, Alexei; Sivoklokov, Serguei; Sjölin, Jörgen; Sjursen, Therese; Skinnari, Louise Anastasia; Skottowe, Hugh Philip; Skovpen, Kirill; Skubic, Patrick; Slater, Mark; Slavicek, Tomas; Sliwa, Krzysztof; Smakhtin, Vladimir; Smart, Ben; Smestad, Lillian; Smirnov, Sergei; Smirnov, Yury; Smirnova, Lidia; Smirnova, Oxana; Smith, Kenway; Smizanska, Maria; Smolek, Karel; Snesarev, Andrei; Snidero, Giacomo; Snow, Joel; Snyder, Scott; Sobie, Randall; Sodomka, Jaromir; Soffer, Abner; Soh, Dart-yin; Solans, Carlos; Solar, Michael; Solc, Jaroslav; Soldatov, Evgeny; Soldevila, Urmila; Solfaroli Camillocci, Elena; Solodkov, Alexander; Solovyanov, Oleg; Solovyev, Victor; Soni, Nitesh; Sood, Alexander; Sopko, Vit; Sopko, Bruno; Sosebee, Mark; Soualah, Rachik; Soueid, Paul; Soukharev, Andrey; South, David; Spagnolo, Stefania; Spanò, Francesco; Spearman, William Robert; Spighi, Roberto; Spigo, Giancarlo; Spousta, Martin; Spreitzer, Teresa; Spurlock, Barry; St Denis, Richard Dante; Stahlman, Jonathan; Stamen, Rainer; Stanecka, Ewa; Stanek, Robert; Stanescu, Cristian; Stanescu-Bellu, Madalina; Stanitzki, Marcel Michael; Stapnes, Steinar; Starchenko, Evgeny; Stark, Jan; Staroba, Pavel; Starovoitov, Pavel; Staszewski, Rafal; Staude, Arnold; Stavina, Pavel; Steele, Genevieve; Steinbach, Peter; Steinberg, Peter; Stekl, Ivan; Stelzer, Bernd; Stelzer, Harald Joerg; Stelzer-Chilton, Oliver; Stenzel, Hasko; Stern, Sebastian; Stewart, Graeme; Stillings, Jan Andre; Stockton, Mark; Stoebe, Michael; Stoerig, Kathrin; Stoicea, Gabriel; Stonjek, Stefan; Stradling, Alden; Straessner, Arno; Strandberg, Jonas; Strandberg, Sara; Strandlie, Are; Strauss, Emanuel; Strauss, Michael; Strizenec, Pavol; Ströhmer, Raimund; Strom, David; Stroynowski, Ryszard; Stugu, Bjarne; Stumer, Iuliu; Stupak, John; Sturm, Philipp; Styles, Nicholas Adam; Su, Dong; Subramania, Halasya Siva; Subramaniam, Rajivalochan; Succurro, Antonella; Sugaya, Yorihito; Suhr, Chad; Suk, Michal; Sulin, Vladimir; Sultansoy, Saleh; Sumida, Toshi; Sun, Xiaohu; Sundermann, Jan Erik; Suruliz, Kerim; Susinno, Giancarlo; Sutton, Mark; Suzuki, Yu; Svatos, Michal; Swedish, Stephen; Swiatlowski, Maximilian; Sykora, Ivan; Sykora, Tomas; Ta, Duc; Tackmann, Kerstin; Taenzer, Joe; Taffard, Anyes; Tafirout, Reda; Taiblum, Nimrod; Takahashi, Yuta; Takai, Helio; Takashima, Ryuichi; Takeda, Hiroshi; Takeshita, Tohru; Takubo, Yosuke; Talby, Mossadek; Talyshev, Alexey; Tam, Jason; Tamsett, Matthew; Tan, Kong Guan; Tanaka, Junichi; Tanaka, Reisaburo; Tanaka, Satoshi; Tanaka, Shuji; Tanasijczuk, Andres Jorge; Tani, Kazutoshi; Tannoury, Nancy; Tapprogge, Stefan; Tarem, Shlomit; Tarrade, Fabien; Tartarelli, Giuseppe Francesco; Tas, Petr; Tasevsky, Marek; Tashiro, Takuya; Tassi, Enrico; Tavares Delgado, Ademar; Tayalati, Yahya; Taylor, Christopher; Taylor, Frank; Taylor, Geoffrey; Taylor, Wendy; Teischinger, Florian Alfred; Teixeira Dias Castanheira, Matilde; Teixeira-Dias, Pedro; Temming, Kim Katrin; Ten Kate, Herman; Teng, Ping-Kun; Terada, Susumu; Terashi, Koji; Terron, Juan; Terzo, Stefano; Testa, Marianna; Teuscher, Richard; Therhaag, Jan; Theveneaux-Pelzer, Timothée; Thoma, Sascha; Thomas, Juergen; Thompson, Emily; Thompson, Paul; Thompson, Peter; Thompson, Stan; Thomsen, Lotte Ansgaard; Thomson, Evelyn; Thomson, Mark; Thong, Wai Meng; Thun, Rudolf; Tian, Feng; Tibbetts, Mark James; Tic, Tomáš; Tikhomirov, Vladimir; Tikhonov, Yury; Timoshenko, Sergey; Tiouchichine, Elodie; Tipton, Paul; Tisserant, Sylvain; Todorov, Theodore; Todorova-Nova, Sharka; Toggerson, Brokk; Tojo, Junji; Tokár, Stanislav; Tokushuku, Katsuo; Tollefson, Kirsten; Tomlinson, Lee; Tomoto, Makoto; Tompkins, Lauren; Toms, Konstantin; Tonoyan, Arshak; Topilin, Nikolai; Torrence, Eric; Torres, Heberth; Torró Pastor, Emma; Toth, Jozsef; Touchard, Francois; Tovey, Daniel; Tran, Huong Lan; Trefzger, Thomas; Tremblet, Louis; Tricoli, Alessandro; Trigger, Isabel Marian; Trincaz-Duvoid, Sophie; Tripiana, Martin; Triplett, Nathan; Trischuk, William; Trocmé, Benjamin; Troncon, Clara; Trottier-McDonald, Michel; Trovatelli, Monica; True, Patrick; Trzebinski, Maciej; Trzupek, Adam; Tsarouchas, Charilaos; Tseng, Jeffrey; Tsiareshka, Pavel; Tsionou, Dimitra; Tsipolitis, Georgios; Tsiskaridze, Shota; Tsiskaridze, Vakhtang; Tskhadadze, Edisher; Tsukerman, Ilya; Tsulaia, Vakhtang; Tsung, Jieh-Wen; Tsuno, Soshi; Tsybychev, Dmitri; Tua, Alan; Tudorache, Alexandra; Tudorache, Valentina; Tuggle, Joseph; Tuna, Alexander Naip; Tupputi, Salvatore; Turchikhin, Semen; Turecek, Daniel; Turk Cakir, Ilkay; Turra, Ruggero; Tuts, Michael; Tykhonov, Andrii; Tylmad, Maja; Tyndel, Mike; Uchida, Kirika; Ueda, Ikuo; Ueno, Ryuichi; Ughetto, Michael; Ugland, Maren; Uhlenbrock, Mathias; Ukegawa, Fumihiko; Unal, Guillaume; Undrus, Alexander; Unel, Gokhan; Ungaro, Francesca; Unno, Yoshinobu; Urbaniec, Dustin; Urquijo, Phillip; Usai, Giulio; Usanova, Anna; Vacavant, Laurent; Vacek, Vaclav; Vachon, Brigitte; Vahsen, Sven; Valencic, Nika; Valentinetti, Sara; Valero, Alberto; Valery, Loic; Valkar, Stefan; Valladolid Gallego, Eva; Vallecorsa, Sofia; Valls Ferrer, Juan Antonio; Van Berg, Richard; Van Der Deijl, Pieter; van der Geer, Rogier; van der Graaf, Harry; Van Der Leeuw, Robin; van der Ster, Daniel; van Eldik, Niels; van Gemmeren, Peter; Van Nieuwkoop, Jacobus; van Vulpen, Ivo; Vanadia, Marco; Vandelli, Wainer; Vaniachine, Alexandre; Vankov, Peter; Vannucci, Francois; Vari, Riccardo; Varnes, Erich; Varol, Tulin; Varouchas, Dimitris; Vartapetian, Armen; Varvell, Kevin; Vassilakopoulos, Vassilios; Vazeille, Francois; Vazquez Schroeder, Tamara; Veatch, Jason; Veloso, Filipe; Veneziano, Stefano; Ventura, Andrea; Ventura, Daniel; Venturi, Manuela; Venturi, Nicola; Vercesi, Valerio; Verducci, Monica; Verkerke, Wouter; Vermeulen, Jos; Vest, Anja; Vetterli, Michel; Vichou, Irene; Vickey, Trevor; Vickey Boeriu, Oana Elena; Viehhauser, Georg; Viel, Simon; Vigne, Ralph; Villa, Mauro; Villaplana Perez, Miguel; Vilucchi, Elisabetta; Vincter, Manuella; Vinogradov, Vladimir; Virzi, Joseph; Vitells, Ofer; Viti, Michele; Vivarelli, Iacopo; Vives Vaque, Francesc; Vlachos, Sotirios; Vladoiu, Dan; Vlasak, Michal; Vogel, Adrian; Vokac, Petr; Volpi, Guido; Volpi, Matteo; Volpini, Giovanni; von der Schmitt, Hans; von Radziewski, Holger; von Toerne, Eckhard; Vorobel, Vit; Vos, Marcel; Voss, Rudiger; Vossebeld, Joost; Vranjes, Nenad; Vranjes Milosavljevic, Marija; Vrba, Vaclav; Vreeswijk, Marcel; Vu Anh, Tuan; Vuillermet, Raphael; Vukotic, Ilija; Vykydal, Zdenek; Wagner, Wolfgang; Wagner, Peter; Wahrmund, Sebastian; Wakabayashi, Jun; Walch, Shannon; Walder, James; Walker, Rodney; Walkowiak, Wolfgang; Wall, Richard; Waller, Peter; Walsh, Brian; Wang, Chiho; Wang, Haichen; Wang, Hulin; Wang, Jike; Wang, Jin; Wang, Kuhan; Wang, Rui; Wang, Song-Ming; Wang, Tan; Wang, Xiaoxiao; Warburton, Andreas; Ward, Patricia; Wardrope, David Robert; Warsinsky, Markus; Washbrook, Andrew; Wasicki, Christoph; Watanabe, Ippei; Watkins, Peter; Watson, Alan; Watson, Ian; Watson, Miriam; Watts, Gordon; Watts, Stephen; Waugh, Anthony; Waugh, Ben; Webb, Samuel; Weber, Michele; Weber, Stefan Wolf; Webster, Jordan S; Weidberg, Anthony; Weigell, Philipp; Weingarten, Jens; Weiser, Christian; Weits, Hartger; Wells, Phillippa; Wenaus, Torre; Wendland, Dennis; Weng, Zhili; Wengler, Thorsten; Wenig, Siegfried; Wermes, Norbert; Werner, Matthias; Werner, Per; Werth, Michael; Wessels, Martin; Wetter, Jeffrey; Whalen, Kathleen; White, Andrew; White, Martin; White, Ryan; White, Sebastian; Whiteson, Daniel; Whittington, Denver; Wicke, Daniel; Wickens, Fred; Wiedenmann, Werner; Wielers, Monika; Wienemann, Peter; Wiglesworth, Craig; Wiik-Fuchs, Liv Antje Mari; Wijeratne, Peter Alexander; Wildauer, Andreas; Wildt, Martin Andre; Wilhelm, Ivan; Wilkens, Henric George; Will, Jonas Zacharias; Williams, Eric; Williams, Hugh; Williams, Sarah; Willis, William; Willocq, Stephane; Wilson, John; Wilson, Alan; Wingerter-Seez, Isabelle; Winkelmann, Stefan; Winklmeier, Frank; Wittgen, Matthias; Wittig, Tobias; Wittkowski, Josephine; Wollstadt, Simon Jakob; Wolter, Marcin Wladyslaw; Wolters, Helmut; Wong, Wei-Cheng; Wooden, Gemma; Wosiek, Barbara; Wotschack, Jorg; Woudstra, Martin; Wozniak, Krzysztof; Wraight, Kenneth; Wright, Michael; Wrona, Bozydar; Wu, Sau Lan; Wu, Xin; Wu, Yusheng; Wulf, Evan; Wyatt, Terry Richard; Wynne, Benjamin; Xella, Stefania; Xiao, Meng; Xu, Chao; Xu, Da; Xu, Lailin; Yabsley, Bruce; Yacoob, Sahal; Yamada, Miho; Yamaguchi, Hiroshi; Yamaguchi, Yohei; Yamamoto, Akira; Yamamoto, Kyoko; Yamamoto, Shimpei; Yamamura, Taiki; Yamanaka, Takashi; Yamauchi, Katsuya; Yamazaki, Yuji; Yan, Zhen; Yang, Haijun; Yang, Hongtao; Yang, Un-Ki; Yang, Yi; Yang, Zhaoyu; Yanush, Serguei; Yao, Liwen; Yasu, Yoshiji; Yatsenko, Elena; Yau Wong, Kaven Henry; Ye, Jingbo; Ye, Shuwei; Yen, Andy L; Yildirim, Eda; Yilmaz, Metin; Yoosoofmiya, Reza; Yorita, Kohei; Yoshida, Rikutaro; Yoshihara, Keisuke; Young, Charles; Young, Christopher John; Youssef, Saul; Yu, David Ren-Hwa; Yu, Jaehoon; Yu, Jie; Yuan, Li; Yurkewicz, Adam; Zabinski, Bartlomiej; Zaidan, Remi; Zaitsev, Alexander; Zambito, Stefano; Zanello, Lucia; Zanzi, Daniele; Zaytsev, Alexander; Zeitnitz, Christian; Zeman, Martin; Zemla, Andrzej; Zenin, Oleg; Ženiš, Tibor; Zerwas, Dirk; Zevi della Porta, Giovanni; Zhang, Dongliang; Zhang, Huaqiao; Zhang, Jinlong; Zhang, Lei; Zhang, Xueyao; Zhang, Zhiqing; Zhao, Zhengguo; Zhemchugov, Alexey; Zhong, Jiahang; Zhou, Bing; Zhou, Lei; Zhou, Ning; Zhu, Cheng Guang; Zhu, Hongbo; Zhu, Junjie; Zhu, Yingchun; Zhuang, Xuai; Zibell, Andre; Zieminska, Daria; Zimin, Nikolai; Zimmermann, Christoph; Zimmermann, Robert; Zimmermann, Simone; Zimmermann, Stephanie; Zinonos, Zinonas; Ziolkowski, Michael; Zitoun, Robert; Živković, Lidija; Zobernig, Georg; Zoccoli, Antonio; zur Nedden, Martin; Zurzolo, Giovanni; Zutshi, Vishnu; Zwalinski, Lukasz

    2013-09-06

    The ATLAS detector at the LHC is used to search for excited electrons and excited muons in the channel $pp -> ll^* -> ll\\gamma$, assuming that excited leptons are produced via contact interactions. The analysis is based on 13 fb$^{-1}$ of pp collisions at a centre-of-mass energy of 8 TeV. No evidence for excited leptons is found, and a limit is set at the 95% credibility level on the cross section times branching ratio as a function of the excited-lepton mass $m_l^*$. For $m_l^*$ > 0.8 TeV, the respective upper limits on $\\sigma^*B(l^* -> l\\gamma)$ are 0.75 fb and 0.90 fb for the $e^*$ and $\\mu^*$ searches. Limits on $\\sigma^*B$ are converted into lower bounds on the compositeness scale Lambda. In the special case where $\\Lambda = m_l^*$, excited-electron and excited-muon masses below 2.2 TeV are excluded.

  19. Variational Approach for Coupled Backward and Forward Wave Excitation in Free-Electron Lasers

    CERN Document Server

    Yahalom, A; Pinhasi, Y

    2005-01-01

    In a recent paper [1] we have described a novel variational formulation for the propagation and generation of radiation in wave-guides. The formulation is based on the representation of all the involved quantities in the frequency domain and the decomposition of field and currents in terms of the wave-guide transversal Eigen function. In this work we present the utilization of this formalism to the derivation of a numerical scheme that is used to study the build up of radiation in free electron lasers in the linear approximation.

  20. Photoemission spectroscopy study of a multi-alkali photocathode

    CERN Document Server

    Ettema, A R H

    2000-01-01

    In this paper a photoemission study of the highest core levels of the elements and the electron escape barrier (work function) in a multi-alkali photocathode are presented. The core levels indicate that the alkali atoms are in an oxidized state and therefore the compound Na sub 2 KSb can be regarded as an ionic semiconductor. The measured escape barrier of the Cs sub 2 O surface layer is determined as 2.3 eV.

  1. Nonlinear excitations for the positron acoustic shock waves in dissipative nonextensive electron-positron-ion plasmas

    Science.gov (United States)

    Saha, Asit

    2017-03-01

    Positron acoustic shock waves (PASHWs) in unmagnetized electron-positron-ion (e-p-i) plasmas consisting of mobile cold positrons, immobile positive ions, q-nonextensive distributed electrons, and hot positrons are studied. The cold positron kinematic viscosity is considered and the reductive perturbation technique is used to derive the Burgers equation. Applying traveling wave transformation, the Burgers equation is transformed to a one dimensional dynamical system. All possible vector fields corresponding to the dynamical system are presented. We have analyzed the dynamical system with the help of potential energy, which helps to identify the stability and instability of the equilibrium points. It is found that the viscous force acting on cold mobile positron fluid is a source of dissipation and is responsible for the formation of the PASHWs. Furthermore, fully nonlinear arbitrary amplitude positron acoustic waves are also studied applying the theory of planar dynamical systems. It is also observed that the fundamental features of the small amplitude and arbitrary amplitude PASHWs are significantly affected by the effect of the physical parameters q e , q h , μ e , μ h , σ , η , and U. This work can be useful to understand the qualitative changes in the dynamics of nonlinear small amplitude and fully nonlinear arbitrary amplitude PASHWs in solar wind, ionosphere, lower part of magnetosphere, and auroral acceleration regions.

  2. Experimental observation of electrochemical rate limitations affecting sodium ion-electron recombination at electrodes of the alkali metal thermoelectric converter at T about 1200 K

    Science.gov (United States)

    Williams, R. M.; Jeffries-Nakamura, B.; Loveland, M. E.; Underwood, M. L.; Bankston, C. P.

    1988-01-01

    This paper considers a model of the internal impedances of thin porous Mo and W alkali metal thermoelectric converter (AMTEC), in which the kinetic parameters associated with the reaction of the beta-double-prime alumina solid electrolite (BASE)/porous metal/gas three-phase boundary can be evaluated. Impedance data in the frequency range 0.01-100,000 Hz were collected over a range of AMTEC cell operating voltages for small-area thin porous Mo and W electrodes, yielding apparent charge transfer resistances at a series of cell potentials/currents. The ohmic resistance in the AMTEC cell could be broken down and characterized with three parameters: the BASE ionic resistance, the electrode film sheet resistance, and the contact/lead resistance, all of which could be calculated or measured independently and used to calculate power curves in good agreement with observed power curves. It is shown that these calculations can be used to predict the properties of electrodes with optimized parameters or to detect enhanced transport modes.

  3. Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

    Energy Technology Data Exchange (ETDEWEB)

    Fukuda, Ryoichi, E-mail: fukuda@ims.ac.jp; Ehara, Masahiro [Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto 615-8520 (Japan)

    2015-12-31

    The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculations show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents.

  4. Reaction and reorientation of electronically excited H2(B)

    Energy Technology Data Exchange (ETDEWEB)

    Pibel, Charles David [Univ. of California, Berkeley, CA (United States)

    1992-09-01

    The room temperature rate (TR) constants for fluorescence quenching fluorescence of H2, HD, and D2 B 1Σ$+\\atop{u}$ by 4He were measured as a function of the initially excited rotational and vibrational level of the hydrogen molecule, and the RT rate constants for molecular angular momentum reorientation of H2, HD and D2 (B 1Σ$+\\atop{u}$. v'=0, J'=1, MJ=0) in collisions with He, Ne, Ar and H2(X 1Σ$+\\atop{g}$ ) were also measured. Vibrational state dependence of the quenching cross sections fits a vibrationally adiabatic model of the quenching process. From the vibrational state dependence of the quenching cross section, the barrier height for the quenching reaction is found to be 250±40 cm-1, and the difference in the H-H stretching frequencies between H2(B) and the H2-He complex at the barrier to reaction is 140±80 cm-1. The effective cross sections for angular momentum reorientation in collisions of H2, HD, D2 with He and Ne were found to be about 30 Å2 and were nearly the same for each isotope and with He and Ne as collision partners. Cross sections forreorientation of HD and D2 in collisions with Ar were 10.6±2.0 and 13.9±3.0 Å2, respectively. Reorientation of D2(B) in collisions with room temperature H2(X) occurs with a 7.6±3.4 Å2 cross section. Calculated cross sections using semiclassical and quantum close coupled methods give cross sections for reorientation of H2(B) and D2(B) in collisions with He that agree quantitatively with experiment. Discrepancy between the calculated and experimental cross sections for HD(B)-HE are likely due to rotational relaxation in HD a Turbo PASCAL version of the data-taking program is included.

  5. Reaction and reorientation of electronically excited H[sub 2](B)

    Energy Technology Data Exchange (ETDEWEB)

    Pibel, C.D.

    1992-09-01

    The room temperature rate (TR) constants for fluorescence quenching fluorescence of H[sub 2], HD, and D[sub 2] B [sup 1][Sigma][sub u][sup +] by [sup 4]He were measured as a function of the initially excited rotational and vibrational level of the hydrogen molecule, and the RT rate constants for molecular angular momentum reorientation of H[sub 2], HD and D[sub 2] (B [sup 1][Sigma][sub u][sup +]. v[prime]=0, J[prime]=1, M[sub J]=0) in collisions with He, Ne, Ar and H[sub 2](X [sup 1][Sigma][sub g][sup +]) were also measured. Vibrational state dependence of the quenching cross sections fits a vibrationally adiabatic model of the quenching process. From the vibrational state dependence of the quenching cross section, the barrier height for the quenching reaction is found to be 250[plus minus]40 cm[sup [minus]1], and the difference in the H-H stretching frequencies between H[sub 2](B) and the H[sub 2]-He complex at the barrier to reaction is 140[plus minus]80 cm[sup [minus]1]. The effective cross sections for angular momentum reorientation in collisions of H[sub 2], HD, D[sub 2] with He and Ne were found to be about 30 [Angstrom][sup 2] and were nearly the same for each isotope and with He and Ne as collision partners. Cross sections forreorientation of HD and D[sub 2] in collisions with Ar were 10.6[plus minus]2.0 and 13.9[plus minus]3.0 [Angstrom][sup 2], respectively. Reorientation of D[sub 2](B) in collisions with room temperature H[sub 2](X) occurs with a 7.6[plus minus]3.4 [Angstrom][sup 2] cross section. Calculated cross sections using semiclassical and quantum close coupled methods give cross sections for reorientation of H[sub 2](B) and D[sub 2](B) in collisions with He that agree quantitatively with experiment. Discrepancy between the calculated and experimental cross sections for HD(B)-HE are likely due to rotational relaxation in HD a Turbo PASCAL version of the data-taking program is included.

  6. Adsorption of alkali-metal atoms on GaN nanowires photocathode

    Science.gov (United States)

    Cui, Zhen; Li, Enling; Ke, Xizheng; Zhao, Taifei; Yang, Yufeng; Ding, Yingchun; Liu, Tong; Qu, Yao; Xu, Shan

    2017-11-01

    The adsorption of alkali-metal atoms on GaN nanowires photocathode was investigated by using first principles with density functional theory. The calculation of electronic and optical properties indicates that alkali metal adsorbed GaN nanowires are direct band gap semiconductor, and the band gap of GaN nanowires could be decreased by alkali metal adsorption. A new surface state near the Fermi level results from the Ga, N and alkali metal hybridization, which leads to form a metal electrical conductivity for GaN nanowires. More importantly, alkali metal adsorption can decrease the work function of GaN nanowires. Furthermore, the absorption spectrum of GaN nanowires is red shifted and moves to lower energy side because of alkali metal adsorption. Accordingly, this study will provide the theoretical basis for producing the alkali metal adsorbed GaN photoelectric devices.

  7. Structure of spin excitations in heavily electron-doped Li0.8Fe0.2ODFeSe superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Bingying; Shen, Yao; Hu, Die; Feng, Yu; Park, J. T.; Christianson, A. D.; Wang, Qisi; Hao, Yiqing; Wo, Hongliang; Yin, Zhiping; Maier, T. A.; Zhao, Jun

    2017-07-25

    Heavily electron-doped iron-selenide high-transition-temperature (high-Tc) superconductors, which have no hole Fermi pockets, but have a notably high Tc, have challenged the prevailing s± pairing scenario originally proposed for iron pnictides containing both electron and hole pockets. The microscopic mechanism underlying the enhanced superconductivity in heavily electron-doped iron-selenide remains unclear. Here, we used neutron scattering to study the spin excitations of the heavily electron-doped iron-selenide material Li0.8Fe0.2ODFeSe (Tc = 41 K). Our data revealed nearly ring-shaped magnetic resonant excitations surrounding (π, π) at ~21 meV. As the energy increased, the spin excitations assumed a diamond shape, and they dispersed outward until the energy reached ~60 meV and then inward at higher energies. The observed energy-dependent momentum structure and twisted dispersion of spin excitations near (π, π) are analogous to those of hole-doped cuprates in several aspects, thus implying that such spin excitations are essential for the remarkably high Tc in these materials.

  8. Nonlinear optical effect and excited electron dynamics of semiconductor nanocrystals; Handotai nano kessh no hisenkei kogaku koka to reiki denshi dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Goto, T. [Tohoku University, Sendai (Japan)

    1996-08-20

    Investigations were given on nanocrystals of CuCl and CdTe with regard to their nonlinear optical mechanism. The experiment used a femto-second pump probe spectroscope. The experiment on CuCl nanocrystals revealed the following facts: in the case where one photon is absorbed into one nanocrystal, cascade mitigation occurs to the pair of electrons and holes, and exciters; and in the case where two photons are absorbed into one nanocrystal, exciter molecules are made via the pair of electrons and holes and the exciters. Thus, it was found that the optical nonlinearity occurs when more than two photons are absorbed into one nanocrystal, and inter-exciter interactions and formation of the exciter molecules are the physical causes thereof. The experiment on CdTe nanocrystals indicated that electrons and holes produced by laser beam are distributed instantaneously between the size-quantized discrete levels, and that temperature in the electron system drops with lapse of time. 9 refs., 6 figs.

  9. Observation of electron excitation into silicon conduction band by slow-ion surface neutralization

    CERN Document Server

    Shchemelinin, S

    2016-01-01

    Bare reverse biased silicon photodiodes were exposed to 3eV He+, Ne+, Ar+, N2+, N+ and H2O+ ions. In all cases an increase of the reverse current through the diode was observed. This effect and its dependence on the ionization energy of the incident ions and on other factors are qualitatively explained in the framework of Auger-type surface neutralization theory. Amplification of the ion-induced charge was observed with an avalanche photodiode under high applied bias. The observed effect can be considered as ion-induced internal potential electron emission into the conduction band of silicon. To the best of our knowledge, no experimental evidence of such effect was previously reported. Possible applications are discussed.

  10. Electronic excitation induced modifications of optical and morphological properties of PCBM thin films

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, T. [Department of Physics and Materials Research Centre, Malaviya National Institute of Technology, Jaipur 302017 (India); Singhal, R., E-mail: rsinghal.phy@mnit.ac.in [Department of Physics and Materials Research Centre, Malaviya National Institute of Technology, Jaipur 302017 (India); Vishnoi, R. [Department of Physics and Materials Research Centre, Malaviya National Institute of Technology, Jaipur 302017 (India); Department of Physics, Vardhman (P.G.) College, Bijnor 246701, U.P. (India); Sharma, P. [Department of Physics and Materials Research Centre, Malaviya National Institute of Technology, Jaipur 302017 (India); Patra, A.; Chand, S. [National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi 110012 (India); Lakshmi, G.B.V.S. [Inter University Accelerator Centre, Post Box No. 10502, New Delhi 110067 (India); Biswas, S.K. [Department of Metallurgical and Materials Engineering, Malaviya National Institute of Technology, Jaipur 302017 (India)

    2016-07-15

    Highlights: • Spin casted PCBM thin films are irradiated by 90 MeV Ni{sup 7+} ion beam. • The decrease in band gap was found after irradiation. • There is a decomposition of molecular bond due to ion irradiation. • Roughness is also found to be dependent on incident ion fluence. - Abstract: Phenyl C{sub 61} butyric acid methyl ester (PCBM) is a fullerene derivative and most commonly used in organic photovoltaic devices both as electron acceptor and transporting material due to high electron mobility. PCBM is easy to spin caste on some substrate as it is soluble in chlorobenzene. In this study, the spin coated thin films of PCBM (on two different substrate, glass and double sided silicon) were irradiated using 90 MeV Ni{sup 7+} swift heavy ion beam at low fluences ranging from 1 × 10{sup 9} to 1 × 10{sup 11} ions/cm{sup 2} to study the effect of ion beam irradiation. The pristine and irradiated PCBM thin films were characterized by UV–visible absorption spectroscopy and fourier transform infrared spectroscopy (FTIR) to investigate the optical properties before and after irradiation. These thin films were further analyzed using atomic force microscopy (AFM) to investigate the morphological modifications which are induced by energetic ions. The variation in optical band gap after irradiation was measured using Tauc’s relation from UV–visible absorption spectra. A considerable change was observed with increasing fluence in optical band gap of irradiated thin films of PCBM with respect to the pristine film. The decrease in FTIR band intensity of C{sub 60} cage reveals the polymerization reaction due to high energy ion impact. The roughness is also found to be dependent on incident fluences. This study throws light for the application of PCBM in organic solar cells in form of ion irradiation induced nanowires of PCBM for efficient charge carrier transportation in active layer.

  11. Electronic excitation induced modifications of optical and morphological properties of PCBM thin films

    Science.gov (United States)

    Sharma, T.; Singhal, R.; Vishnoi, R.; Sharma, P.; Patra, A.; Chand, S.; Lakshmi, G. B. V. S.; Biswas, S. K.

    2016-07-01

    Phenyl C61 butyric acid methyl ester (PCBM) is a fullerene derivative and most commonly used in organic photovoltaic devices both as electron acceptor and transporting material due to high electron mobility. PCBM is easy to spin caste on some substrate as it is soluble in chlorobenzene. In this study, the spin coated thin films of PCBM (on two different substrate, glass and double sided silicon) were irradiated using 90 MeV Ni7+ swift heavy ion beam at low fluences ranging from 1 × 109 to 1 × 1011 ions/cm2 to study the effect of ion beam irradiation. The pristine and irradiated PCBM thin films were characterized by UV-visible absorption spectroscopy and fourier transform infrared spectroscopy (FTIR) to investigate the optical properties before and after irradiation. These thin films were further analyzed using atomic force microscopy (AFM) to investigate the morphological modifications which are induced by energetic ions. The variation in optical band gap after irradiation was measured using Tauc's relation from UV-visible absorption spectra. A considerable change was observed with increasing fluence in optical band gap of irradiated thin films of PCBM with respect to the pristine film. The decrease in FTIR band intensity of C60 cage reveals the polymerization reaction due to high energy ion impact. The roughness is also found to be dependent on incident fluences. This study throws light for the application of PCBM in organic solar cells in form of ion irradiation induced nanowires of PCBM for efficient charge carrier transportation in active layer.

  12. Electron and excitation energy transfers in covalently linked donor-acceptor dyads: mechanisms and dynamics revealed using quantum chemistry.

    Science.gov (United States)

    Cupellini, Lorenzo; Giannini, Samuele; Mennucci, Benedetta

    2017-12-20

    Photoinduced electron transfer (ET), hole transfer (HT), charge recombination (CR) and energy transfer (EET) are fundamental mechanisms, which occur in both natural and artificial light harvesting systems. Here, we present a computational strategy which determines ET, HT, CR and EET rates in a consistent way and merges them in a kinetic model to reproduce the net excited state dynamics. The effects of the solvent are included in all steps of the calculations making the present strategy a useful tool for a rational design of charge and energy transfer processes in complex systems. An application to covalently linked zinc and free-base porphyrin-naphthalenediimide dyads is presented. For each of the two systems, ultrafast optical spectroscopy experiments have shown a specific photophysics with different processes taking place simultaneously. The model reveals that such a diversity is mainly due to the different relative stability of the charge-separated state, while the electronic couplings for charge and energy transfer processes are quite similar in the two dyads.

  13. Cooling and Laser-Induced Fluorescence of Electronically-Excited He2 in a Supersonic Microcavity Plasma Jet

    Science.gov (United States)

    Su, Rui; Mironov, Andrey; Houlahan, Thomas, Jr.; Eden, J. Gary; LaboratoryOptical Physics; Engineering Team

    2016-09-01

    Laser-induced fluorescence (LIF) resulting from transitions between different electronic states of helium dimers generated within a microcavity plasma jet was studied with rotational resolution. In particular, the d3Σu+ , e3Πg and f3Σu+ states, all having electronic energies above 24 eV, are populated by a microplasma in 4 bar of helium gas and rotationally cooled through supersonic expansion. Analysis of two dimensional maps (spectrograms) of dimer emission spectra as a function of distance from the nozzle orifice indicates collisional coupling during the expansion between the lowest rotational levels of the e3Πg , f3Σu+ states and high rotational levels (around N=11) of the d3Σu+ state (all of which are in the v = 0 vibrational state). In an attempt to verify the coupling, a scanning dye laser (centered near 596 nm) pumps the b3Πg -> f3Σu+ transition of the molecule several hundred micrometers downstream of the nozzle. As a result, the emission intensities of relevant rotational lines are observed to be enhanced. This research shows the potential of utilizing microcavity plasma jets as a tool to study and manipulate the collisional dynamics of highly-excited diatomic molecules.

  14. Electron correlation effect on radiative decay processes of the core-excited states of Be-like ions

    Energy Technology Data Exchange (ETDEWEB)

    Sang, Cuicui, E-mail: sangcc@126.com [Department of Physics, Qinghai Normal University, Xining 810001 (China); Li, Kaikai [College of Forensic Science, People' s Public Security University of China, Beijing 100038 (China); Sun, Yan; Hu, Feng [School of Mathematic and Physical Science, Xuzhou Institute of Technology, Xuzhou 221400, Jiangsu (China)

    2016-07-15

    Highlights: • Radiative rates of the states 1s2s{sup 2}2p and 1s2p{sup 3} with Z = 8–54 are studied. • Electron correlation effect on the radiative transition rates is studied. • Forbidden transitions are explored. - Abstract: Energy levels and the radiative decay processes of the core-excited configurations 1s2s{sup 2}2p and 1s2p{sup 3} of Be-like ions with Z = 8–54 are studied. Electron correlation effect on the energy levels and the radiative transition rates are studied in detail. Except for E1 radiative transition rates, the E2, M1 and M2 forbidden transitions are also explored. Further relativistic corrections from the Breit interaction, quantum electrodynamics and the finite nuclear size are included in the calculations to make the results more precise. Good agreement is found between our results and other theoretical data.

  15. Electronic and phonon excitations in α -RuC l3

    Science.gov (United States)

    Reschke, S.; Mayr, F.; Wang, Zhe; Do, Seung-Hwan; Choi, K.-Y.; Loidl, A.

    2017-10-01

    We report on terahertz (THz), infrared reflectivity, and transmission experiments for wavenumbers from 10 to 8000 c m-1 (˜1 meV -1 eV ) and for temperatures from 5 to 295 K on the Kitaev candidate material α -RuC l3 . As reported earlier, the compound under investigation passes through a first-order structural phase transition, from a monoclinic high-temperature to a rhombohedral low-temperature phase. The phase transition shows an extreme and unusual hysteretic behavior, which extends from 60 to 166 K. In passing this phase transition, in the complete frequency range investigated, we found a significant reflectance change, which amounts to almost a factor of two. We provide a broadband spectrum of dielectric constant, dielectric loss, and optical conductivity from the THz to the mid-infrared regime and study in detail the phonon response and the low-lying electronic density of states. We provide evidence for the onset of an optical energy gap, which is on the order of 200 meV, in good agreement with the gap derived from measurements of the dc electrical resistivity. Remarkably, the onset of the gap exhibits a strong blue shift on increasing temperatures.

  16. Resonant electronic excitation energy transfer by exchange mechanism in the quantum dot system

    Science.gov (United States)

    Chikalova-Luzina, O. P.; Samosvat, D. M.; Vyatkin, V. M.; Zegrya, G. G.

    2017-11-01

    A microscopic theory of nonradiative resonance energy transfer between spherical A3B5 semiconductor quantum dots by the exchange mechanism is suggested. The interdot Coulomb interaction is taken into consideration. It is assumed that the quantum dot-donor and the quantum dot-acceptor are made from the same A3B5 compound and are embedded in the matrix of another material that produces potential barriers for electrons and holes. The dependences of the energy transfer rate on the quantum-dot system parameters are found in the frame of the Kane model that provides the most adequate description of the real spectra of A3B5 semiconductors. The analytical treatment is carried out with using the density matrix method, which enabled us to perform an energy transfer analysis both in the weak-interaction approximation and in the strong-interaction approximation. The numerical calculations showed the saturation of the energy transfer rate at the distances between the donor and the acceptor approaching the contact one. The contributions of the exchange and direct Coulomb intractions can be of the same order at the small distances and can have the same value in the saturation range.

  17. Triggering of spin-flipping-modulated exchange bias in FeCo nanoparticles by electronic excitation

    Science.gov (United States)

    Sarker, Debalaya; Bhattacharya, Saswata; Srivastava, Pankaj; Ghosh, Santanu

    2016-12-01

    The exchange coupling between ferromagnetic (FM)-antiferromagnetic (AF) interfaces is a key element of modern spintronic devices. We here introduce a new way of triggering exchange bias (EB) in swift heavy ion (SHI) irradiated FeCo-SiO2 films, which is a manifestation of spin-flipping at high irradiation fluence. The elongation of FeCo nanoparticles (NPs) in SiO2 matrix gives rise to perpendicular magnetic anisotropy at intermediate fluence. However, a clear shift in hysteresis loop is evident at the highest fluence. This reveals the existence of an AF exchange pinning domain in the NPs, which is identified not to be oxide shell from XANES analysis. Thermal spike calculations along with first-principles based simulations under the framework of density functional theory (DFT) demonstrate that spin flipping of 3d valence electrons is responsible for formation of these AF domains inside the FM NPs. EXAFS experiments at Fe and Co K-edges further unravel that spin-flipping in highest fluence irradiated film results in reduced bond lengths. The results highlight the possibility of miniaturization of magnetic storage devices by using irradiated NPs instead of conventionally used FM-AF multilayers.

  18. Positronium-alkali atom scattering at medium energies

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Ajoy [Laban Hrad Vidyapith, AD-369, Salt Lake City, Kolkata 700 064 (India); Basu, Arindam [Department of Physics, Maheshtala College, Chandannagar, South 24 Parganas, Kolkata 700 140 (India); Sarkar, Nirmal K [Sodepur Chandrachur Vidyapith, 1, Desh Bandhu Nagar, Sodepur, 743 174 (India); Sinha, Prabal K [Department of Physics, Bangabasi College, 19, Raj Kumar Chakravorty Sarani, Kolkata 700 009 (India)

    2004-04-28

    We investigate the scattering of orthopositronium (o-Ps) atom off different atomic alkali targets (Na to Cs) at low and medium energies (up to 120 eV). Projectile-elastic and target-elastic close-coupling models have been employed to investigate the systems in addition to the static-exchange model. Elastic, excitation and total cross sections have been reported for all four systems. The magnitude of the alkali excitation cross section increases with increasing atomic number of the target atom while the position of the peak value shifts towards lower incident energies. The magnitudes of the Ps excitation and ionization cross sections increase steadily with atomic number with no change in the peak position. The reported results show regular behaviour with increasing atomic number of the target atom. Scattering parameters for the Ps-Rb and Ps-Cs systems are being reported for the first time.

  19. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)

    2015-12-14

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  20. Hydrogen bonding and coordination bonding in the electronically excited states of Cu2(L)2 (L = 5-(4-pyridyl)tetrazole)MeOH: A TDDFT study

    Science.gov (United States)

    Meng, Yanfang; Zhang, Chunqing; Ji, Min; Hao, Ce; Qiu, Jieshan

    2013-05-01

    The luminescent metal organic framework (MOF), Cu2(L)2·MeOH (L = 5-(4-pyridyl)tetrazole), was studied using time-dependent density functional theory (TDDFT). A combination of frontier molecular orbitals and electronic configuration analysis revealed that the emission mechanism was a ligand to metal charge transition (LMCT) rather than a metal to ligand charge transfer (MLCT). Hydrogen bonding significantly changed the nature of the frontier orbital and the luminescence. Electronic transition energies predicted that the hydrogen bonding in excited state would become weaker with an electronic spectral blue-shift. The bond lengths, frequencies, and binding energies indicated weakening of the hydrogen bonding in the excited state, which can affect emissions in two ways, including: (i) a decrease in the electronic coupling between methanol and the motif and suppressing the occurrence of the photo-induced electron transfer (PET); and (ii) increasing the energy gap between S1 and S0, leading to radiative transition. Coordination bonding was also investigated in the excited state through bond lengths, frequencies, and bond orders. Coordination bonds were found to become stronger in the excited state leading to an enhancement of the luminescence.

  1. Current-driven ion-acoustic and potential-relaxation instabilities excited in plasma plume during electron beam welding

    Science.gov (United States)

    Trushnikov, D. N.; Mladenov, G. M.; Belenkiy, V. Ya.; Koleva, E. G.; Varushkin, S. V.

    2014-04-01

    Many papers have sought correlations between the parameters of secondary particles generated above the beam/work piece interaction zone, dynamics of processes in the keyhole, and technological processes. Low- and high-frequency oscillations of the current, collected by plasma have been observed above the welding zone during electron beam welding. Low-frequency oscillations of secondary signals are related to capillary instabilities of the keyhole, however; the physical mechanisms responsible for the high-frequency oscillations (>10 kHz) of the collected current are not fully understood. This paper shows that peak frequencies in the spectra of the collected high-frequency signal are dependent on the reciprocal distance between the welding zone and collector electrode. From the relationship between current harmonics frequency and distance of the collector/welding zone, it can be estimated that the draft velocity of electrons or phase velocity of excited waves is about 1600 m/s. The dispersion relation with the properties of ion-acoustic waves is related to electron temperature 10 000 K, ion temperature 2 400 K and plasma density 1016 m-3, which is analogues to the parameters of potential-relaxation instabilities, observed in similar conditions. The estimated critical density of the transported current for creating the anomalous resistance state of plasma is of the order of 3 A.m-2, i.e. 8 mA for a 3-10 cm2 collector electrode. Thus, it is assumed that the observed high-frequency oscillations of the current collected by the positive collector electrode are caused by relaxation processes in the plasma plume above the welding zone, and not a direct demonstration of oscillations in the keyhole.

  2. Current-driven ion-acoustic and potential-relaxation instabilities excited in plasma plume during electron beam welding

    Directory of Open Access Journals (Sweden)

    D. N. Trushnikov

    2014-04-01

    Full Text Available Many papers have sought correlations between the parameters of secondary particles generated above the beam/work piece interaction zone, dynamics of processes in the keyhole, and technological processes. Low- and high-frequency oscillations of the current, collected by plasma have been observed above the welding zone during electron beam welding. Low-frequency oscillations of secondary signals are related to capillary instabilities of the keyhole, however; the physical mechanisms responsible for the high-frequency oscillations (>10 kHz of the collected current are not fully understood. This paper shows that peak frequencies in the spectra of the collected high-frequency signal are dependent on the reciprocal distance between the welding zone and collector electrode. From the relationship between current harmonics frequency and distance of the collector/welding zone, it can be estimated that the draft velocity of electrons or phase velocity of excited waves is about 1600 m/s. The dispersion relation with the properties of ion-acoustic waves is related to electron temperature 10 000 K, ion temperature 2 400 K and plasma density 1016 m−3, which is analogues to the parameters of potential-relaxation instabilities, observed in similar conditions. The estimated critical density of the transported current for creating the anomalous resistance state of plasma is of the order of 3 A·m−2, i.e. 8 mA for a 3–10 cm2 collector electrode. Thus, it is assumed that the observed high-frequency oscillations of the current collected by the positive collector electrode are caused by relaxation processes in the plasma plume above the welding zone, and not a direct demonstration of oscillations in the keyhole.

  3. Treating the I{sup -} anion as a zero-electron system: the LiI{sup -} and CsI{sup -} alkali halides anions

    Energy Technology Data Exchange (ETDEWEB)

    Robert, Vincent; Spiegelman, Fernand; Lepetit, Marie-Bernadette

    2003-02-01

    The accuracy of a full core treatment of the I{sup -} anion based on a zero-electron pseudo-potential (ZEP) including core polarization pseudo-potential (CPP) is examined on reference compounds LiI{sup -} and CsI{sup -} considered as one-electron systems. The results are compared to ab initio CASPT2 calculations involving 8 active electrons on iodine and 3 (respectively, 9) on lithium (respectively, cesium). An original scheme is proposed to build a pseudo-potential describing the short-range electron-I{sup -} interaction beyond the point charge approximation. The importance of the ZEP in one-electron calculations is estimated for the mentioned anions.

  4. Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements.

    Science.gov (United States)

    Hill, J Grant; Peterson, Kirk A

    2017-12-28

    New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

  5. Plasmon excitation and electron emission of a carbon nanotube under a linearly polarized laser: A real-time first-principles study

    Science.gov (United States)

    Uchida, Kazuki; Watanabe, Kazuyuki

    2017-09-01

    We study the properties of electron excitation and emission of a finite carbon nanotube (CNT) under a linearly polarized femtosecond laser using real-time time-dependent density-functional theory. We find a plasmon resonance in the near-infrared region of the optical absorption spectrum that is highly sensitive to the laser polarization direction. The laser polarization direction dependence of the plasmon excitation obtained in the present study is consistent with the properties of polarized optical absorption observed in experiments. In electron emission that occurs subsequent to electronic excitation, the yield of emitted electrons also shows a laser polarization direction dependence, and the kinetic energy spectrum of the emitted electrons is broadened in the high-energy regime due to the electron acceleration caused by plasmon-induced electric-field enhancement. The findings of the present study are of crucial importance for understanding the laser-CNT interaction, which is a prerequisite for applications of CNTs in electron emitters, nanodevices, and optoelectronic components and sensors.

  6. Metastable Electronically Excited Atoms and Molecules: Excitation Transfer in Slow Collisions, Probed by Means of a Counter-Rotating Supersonic Jet

    Science.gov (United States)

    2012-08-15

    Acetylene S1 State,’’ J. Phys. Chem. A (feature article) 115, 11921-11943 (2011). 5. S. H. Lipoff and D. R. Herschbach, “Low-Energy Limit for...triplet states) and how these mechanisms may be experimentally characterized. Throughout this project, the spin-orbit interaction of the acetylene S1...Laser Excited Metastables (SEELEM) experiments, largely because we have accumulated an unprecedentedly complete description of the vibrational levels

  7. Search for excited electrons and muons with 5/fb of proton–proton collisions at √s = 7 TeV with the ATLAS detector

    CERN Document Server

    The ATLAS collaboration

    2012-01-01

    The ATLAS detector is used to search for excited leptons in the electromagnetic radiative decay channel l∗ → lγ. Results are presented based on the analysis of pp collisions at a center-of-mass energy of 7 TeV corresponding to an integrated luminosity of ∼ 5/fb. No evidence for excited leptons is found, and limits are set on the compositeness scale Λ as a function of the excited lepton mass m_l∗. In the special case where Λ = m_l∗ , excited electron and muon masses below 2.0 TeV and 1.9 TeV are excluded at 95% C.L., respectively.

  8. Effects of solvent on the electronic absorption and fluorescence spectra of quinazolines, and determination of their ground and excited singlet-state dipole moments

    Science.gov (United States)

    Aaron, J. J.; Tine, A.; Gaye, M. D.; Parkanyi, C.; Boniface, C.; Bieze, T. W. N.

    The electronic absorption, and fluorescence excitation and emission spectra of 11 quinazolines have been measured at room temperature (298 K) in several solvents of different polarities (cyclohexane, dioxane, ethylether, chloroform, ethylacetate, 1-butanol, 2-propanol, ethanol, methanol, acetonitrile, dimethylformamide and dimethyl sulfoxide). The effects of the solvent upon the spectral properties are discussed. Experimental ground-state dipole moments were measured for quinazolines and were used in combination with the spectral results to evaluate their first excited singlet-state dipole moments by means of the solvatochromic shift method. The theoretical ground and excited singlet-state dipole moments for selected quinazolines were calculated as a vector sum of the π-component (obtained by the PPP method) and the σ-component (obtained from σ-bond moments). A reasonable agreement was observed between the experimental and the theoretical values. Excited singlet-state dipole moments are higher than the ground-state values for most quinazolines.

  9. TOPICAL REVIEW: Alkali metal adsorption on graphite: a review

    Science.gov (United States)

    Caragiu, Mellita; Finberg, Sharon

    2005-09-01

    The adsorption of alkali metals on graphite has been the subject of various studies for the past two decades. Briefly, two main reasons can be offered to justify the persisting interest in these adsorption systems. First, experiments have pointed out intriguing structural phase transitions of the adsorbed species, and, second, in an attempt to explain the experimental results, the more complicated question of the nature of alkali metal-graphite bonding arose. Despite the relative simplicity of the electronic structure of the alkali metals, their interaction with the graphite surface is still the subject of current debate. This review paper presents relevant experimental data and results of selected theoretical calculations that, in time, guided the process of scientific discovery towards the current understanding of the alkali metals/graphite adsorption systems.

  10. The water-water cycle in leaves is not a major alternative electron sink for dissipation of excess excitation energy when CO2 assimilation is restricted

    NARCIS (Netherlands)

    Driever, S.M.; Baker, N.R.

    2011-01-01

    Electron flux from water via photosystem II (PSII) and PSI to oxygen (water–water cycle) may provide a mechanism for dissipation of excess excitation energy in leaves when CO2 assimilation is restricted. Mass spectrometry was used to measure O2 uptake and evolution together with CO2 uptake in leaves

  11. Excited state and ground state proton transfer rates of 3-hydroxyflavone and its derivatives studied by shpol'skii spectroscopy: The influence of redistribution of electron density

    NARCIS (Netherlands)

    Bader, A.N.; Pivovarenko, V.; Demchenko, A.P.; Ariese, F.; Gooijer, C.

    2004-01-01

    We studied the mechanisms of excited-state intramolecular proton transfer (ESIPT) and ground-state back proton transfer (BPT) in 3-hydroxyflavone (3HF) at cryogenic temperatures. The focus was on substituents that change the distribution of electronic density on the chromophore and their influence

  12. Correlating excited state and charge carrier dynamics with photovoltaic parameters of perylene dye sensitized solar cells: influences of an alkylated carbazole ancillary electron-donor.

    Science.gov (United States)

    Li, Yang; Wang, Junting; Yuan, Yi; Zhang, Min; Dong, Xiandui; Wang, Peng

    2017-01-18

    Two perylene dyes characteristic of electron-donors phenanthrocarbazole (PC) and carbazyl functionalized PC are selected to study the complicated dynamics of excited states and charge carriers, which underlie the photovoltaic parameters of dye-sensitized solar cells (DSCs). We have combined femtosecond fluorescence up-conversion and time-resolved single-photon counting techniques to probe the wavelength-dependent photoluminescence dynamics of dye molecules not only dissolved in THF but also grafted on the surface of oxide nanoparticles. Excited state relaxation and electron injection both occur on a similar timescale, resulting in a very distributive kinetics of electron injection. It is also found that the carbazyl ancillary electron-donor causes a faster electron injection, which over-compensates the adverse impact of a slightly shorter lifetime of the equilibrium excited state. Nanosecond transient absorption and transient photovoltage decay measurements have shown that conjugating carbazyl to PC can effectively slow down the kinetics of charge recombination of electrons in titania with both photo-oxidized dye molecules and triiodide anions, improving the cell photovoltage.

  13. Dynamic nano-imaging of label-free living cells using electron beam excitation-assisted optical microscope

    Science.gov (United States)

    Fukuta, Masahiro; Kanamori, Satoshi; Furukawa, Taichi; Nawa, Yasunori; Inami, Wataru; Lin, Sheng; Kawata, Yoshimasa; Terakawa, Susumu

    2015-01-01

    Optical microscopes are effective tools for cellular function analysis because biological cells can be observed non-destructively and non-invasively in the living state in either water or atmosphere condition. Label-free optical imaging technique such as phase-contrast microscopy has been analysed many cellular functions, and it is essential technology for bioscience field. However, the diffraction limit of light makes it is difficult to image nano-structures in a label-free living cell, for example the endoplasmic reticulum, the Golgi body and the localization of proteins. Here we demonstrate the dynamic imaging of a label-free cell with high spatial resolution by using an electron beam excitation-assisted optical (EXA) microscope. We observed the dynamic movement of the nucleus and nano-scale granules in living cells with better than 100 nm spatial resolution and a signal-to-noise ratio (SNR) around 10. Our results contribute to the development of cellular function analysis and open up new bioscience applications. PMID:26525841

  14. Dirac $R$-matrix and Breit-Pauli distorted wave calculations of the electron-impact excitation of W$^{44+}$

    CERN Document Server

    Bluteau, M M; Badnell, N R

    2015-01-01

    With construction of ITER progressing and existing tokamaks carrying out ITER-relevant experiments, accurate fundamental and derived atomic data for numerous ionization stages of tungsten (W) is required to assess the potential effect of this species upon fusion plasmas. The results of fully relativistic, partially radiation damped, Dirac $R$-matrix electron-impact excitation calculations for the W$^{44+}$ ion are presented. These calculations use a configuration interaction and close-coupling expansion that opens-up the 3d-subshell, which does not appear to have been considered before in a collision calculation. As a result, it is possible to investigate the arrays, [3d$^{10}$4s$^2-$3d$^9$4s$^2$4f] and [3d$^{10}$4s$^2-$3d$^9$4s4p4d], which are predicted to contain transitions of diagnostic importance for the soft x-ray region. Our $R$-matrix collision data are compared with previous $R$-matrix results by Ballance and Griffin as well as our own relativistically corrected, Breit-Pauli distorted wave and plane-...

  15. Dynamic nano-imaging of label-free living cells using electron beam excitation-assisted optical microscope.

    Science.gov (United States)

    Fukuta, Masahiro; Kanamori, Satoshi; Furukawa, Taichi; Nawa, Yasunori; Inami, Wataru; Lin, Sheng; Kawata, Yoshimasa; Terakawa, Susumu

    2015-11-03

    Optical microscopes are effective tools for cellular function analysis because biological cells can be observed non-destructively and non-invasively in the living state in either water or atmosphere condition. Label-free optical imaging technique such as phase-contrast microscopy has been analysed many cellular functions, and it is essential technology for bioscience field. However, the diffraction limit of light makes it is difficult to image nano-structures in a label-free living cell, for example the endoplasmic reticulum, the Golgi body and the localization of proteins. Here we demonstrate the dynamic imaging of a label-free cell with high spatial resolution by using an electron beam excitation-assisted optical (EXA) microscope. We observed the dynamic movement of the nucleus and nano-scale granules in living cells with better than 100 nm spatial resolution and a signal-to-noise ratio (SNR) around 10. Our results contribute to the development of cellular function analysis and open up new bioscience applications.

  16. Alkali metal and alkali earth metal gadolinium halide scintillators

    Energy Technology Data Exchange (ETDEWEB)

    Bourret-Courchesne, Edith; Derenzo, Stephen E.; Parms, Shameka; Porter-Chapman, Yetta D.; Wiggins, Latoria K.

    2016-08-02

    The present invention provides for a composition comprising an inorganic scintillator comprising a gadolinium halide, optionally cerium-doped, having the formula A.sub.nGdX.sub.m:Ce; wherein A is nothing, an alkali metal, such as Li or Na, or an alkali earth metal, such as Ba; X is F, Br, Cl, or I; n is an integer from 1 to 2; m is an integer from 4 to 7; and the molar percent of cerium is 0% to 100%. The gadolinium halides or alkali earth metal gadolinium halides are scintillators and produce a bright luminescence upon irradiation by a suitable radiation.

  17. Search for excited and exotic electrons in the egamma decay channel in pp collisions at sqrt[s] = 1.96 TeV.

    Science.gov (United States)

    Acosta, D; Adelman, J; Affolder, T; Akimoto, T; Albrow, M G; Ambrose, D; Amerio, S; Amidei, D; Anastassov, A; Anikeev, K; Annovi, A; Antos, J; Aoki, M; Apollinari, G; Arisawa, T; Arguin, J-F; Artikov, A; Ashmanskas, W; Attal, A; Azfar, F; Azzi-Bacchetta, P; Bacchetta, N; Bachacou, H; Badgett, W; Barbaro-Galtieri, A; Barker, G J; Barnes, V E; Barnett, B A; Baroiant, S; Barone, M; Bauer, G; Bedeschi, F; Behari, S; Belforte, S; Bellettini, G; Bellinger, J; Ben-Haim, E; Benjamin, D; Beretvas, A; Bhatti, A; Binkley, M; Bisello, D; Bishai, M; Blair, R E; Blocker, C; Bloom, K; Blumenfeld, B; Bocci, A; Bodek, A; Bolla, G; Bolshov, A; Booth, P S L; Bortoletto, D; Boudreau, J; Bourov, S; Bromberg, C; Brubaker, E; Budagov, J; Budd, H S; Burkett, K; Busetto, G; Bussey, P; Byrum, K L; Cabrera, S; Campanelli, M; Campbell, M; Canepa, A; Casarsa, M; Carlsmith, D; Carron, S; Carosi, R; Cavalli-Sforza, M; Castro, A; Catastini, P; Cauz, D; Cerri, A; Cerri, C; Cerrito, L; Chapman, J; Chen, C; Chen, Y C; Chertok, M; Chiarelli, G; Chlachidze, G; Chlebana, F; Cho, I; Cho, K; Chokheli, D; Chu, M L; Chuang, S; Chung, J Y; Chung, W-H; Chung, Y S; Ciobanu, C I; Ciocci, M A; Clark, A G; Clark, D; Coca, M; Connolly, A; Convery, M; Conway, J; Cooper, B; Cordelli, M; Cortiana, G; Cranshaw, J; Cuevas, J; Culbertson, R; Currat, C; Cyr, D; Dagenhart, D; Da Ronco, S; D'Auria, S; de Barbaro, P; De Cecco, S; De Lentdecker, G; Dell'Agnello, S; Dell'Orso, M; Demers, S; Demortier, L; Deninno, M; De Pedis, D; Derwent, P F; Dionisi, C; Dittmann, J R; Doksus, P; Dominguez, A; Donati, S; Donega, M; Donini, J; D'Onofrio, M; Dorigo, T; Drollinger, V; Ebina, K; Eddy, N; Ely, R; Erbacher, R; Erdmann, M; Errede, D; Errede, S; Eusebi, R; Fang, H-C; Farrington, S; Fedorko, I; Feild, R G; Feindt, M; Fernandez, J P; Ferretti, C; Field, R D; Fiori, I; Flanagan, G; Flaugher, B; Flores-Castillo, L R; Foland, A; Forrester, S; Foster, G W; Franklin, M; Freeman, J C; Frisch, H; Fujii, Y; Furic, I; Gajjar, A; Gallas, A; Galyardt, J; Gallinaro, M; Garfinkel, A F; Gay, C; Gerberich, H; Gerdes, D W; Gerchtein, E; Giagu, S; Giannetti, P; Gibson, A; Gibson, K; Ginsburg, C; Giolo, K; Giordani, M; Giurgiu, G; Glagolev, V; Glenzinski, D; Gold, M; Goldschmidt, N; Goldstein, D; Goldstein, J; Gomez, G; Gomez-Ceballos, G; Goncharov, M; González, O; Gorelov, I; Goshaw, A T; Gotra, Y; Goulianos, K; Gresele, A; Griffiths, M; Grosso-Pilcher, C; Grundler, U; Guenther, M; da Costa, J Guimaraes; Haber, C; Hahn, K; Hahn, S R; Halkiadakis, E; Hamilton, A; Han, B-Y; Handler, R; Happacher, F; Hara, K; Hare, M; Harr, R F; Harris, R M; Hartmann, F; Hatakeyama, K; Hauser, J; Hays, C; Hayward, H; Heider, E; Heinemann, B; Heinrich, J; Hennecke, M; Herndon, M; Hill, C; Hirschbuehl, D; Hocker, A; Hoffman, K D; Holloway, A; Hou, S; Houlden, M A; Huffman, B T; Huang, Y; Hughes, R E; Huston, J; Ikado, K; Incandela, J; Introzzi, G; Iori, M; Ishizawa, Y; Issever, C; Ivanov, A; Iwata, Y; Iyutin, B; James, E; Jang, D; Jarrell, J; Jeans, D; Jensen, H; Jeon, E J; Jones, M; Joo, K K; Jun, S; Junk, T; Kamon, T; Kang, J; Karagoz Unel, M; Karchin, P E; Kartal, S; Kato, Y; Kemp, Y; Kephart, R; Kerzel, U; Khotilovich, V; Kilminster, B; Kim, D H; Kim, H S; Kim, J E; Kim, M J; Kim, M S; Kim, S B; Kim, S H; Kim, T H; Kim, Y K; King, B T; Kirby, M; Kirsch, L; Klimenko, S; Knuteson, B; Ko, B R; Kobayashi, H; Koehn, P; Kong, D J; Kondo, K; Konigsberg, J; Kordas, K; Korn, A; Korytov, A; Kotelnikov, K; Kotwal, A V; Kovalev, A; Kraus, J; Kravchenko, I; Kreymer, A; Kroll, J; Kruse, M; Krutelyov, V; Kuhlmann, S E; Kuznetsova, N; Laasanen, A T; Lai, S; Lami, S; Lammel, S; Lancaster, J; Lancaster, M; Lander, R; Lannon, K; Lath, A; Latino, G; Lauhakangas, R; Lazzizzera, I; Le, Y; Lecci, C; Lecompte, T; Lee, J; Lee, J; Lee, S W; Lefevre, R; Leonardo, N; Leone, S; Lewis, J D; Li, K; Lin, C; Lin, C S; Lindgren, M; Liss, T M; Litvintsev, D O; Liu, T; Liu, Y; Lockyer, N S; Loginov, A; Loreti, M; Loverre, P; Lu, R-S; Lucchesi, D; Lujan, P; Lukens, P; Lungu, G; Lyons, L; Lys, J; Lysak, R; Macqueen, D; Madrak, R; Maeshima, K; Maksimovic, P; Malferrari, L; Manca, G; Marginean, R; Martin, M; Martin, A; Martin, V; Martínez, M; Maruyama, T; Matsunaga, H; Mattson, M; Mazzanti, P; McFarland, K S; McGivern, D; McIntyre, P M; McNamara, P; NcNulty, R; Menzemer, S; Menzione, A; Merkel, P; Mesropian, C; Messina, A; Miao, T; Miladinovic, N; Miller, L; Miller, R; Miller, J S; Miquel, R; Miscetti, S; Mitselmakher, G; Miyamoto, A; Miyazaki, Y; Moggi, N; Mohr, B; Moore, R; Morello, M; Mukherjee, A; Mulhearn, M; Muller, T; Mumford, R; Munar, A; Murat, P; Nachtman, J; Nahn, S; Nakamura, I; Nakano, I; Napier, A; Napora, R; Naumov, D; Necula, V; Niell, F; Nielsen, J; Nelson, C; Nelson, T; Neu, C; Neubauer, M S; Newman-Holmes, C; Nicollerat, A-S; Nigmanov, T; Nodulman, L; Norniella, O; Oesterberg, K; Ogawa, T; Oh, S H; Oh, Y D; Ohsugi, T; Okusawa, T; Oldeman, R; Orava, R; Orejudos, W; Pagliarone, C; Palencia, E; Palmonari, F; Paoletti, R; Papadimitriou, V; Pashapour, S; Patrick, J; Pauletta, G; Paulini, M; Pauly, T; Paus, C; Pellett, D; Penzo, A; Phillips, T J; Piacentino, G; Piedra, J; Pitts, K T; Plager, C; Pompos, A; Pondrom, L; Pope, G; Poukhov, O; Prakoshyn, F; Pratt, T; Pronko, A; Proudfoot, J; Ptohos, F; Punzi, G; Rademacker, J; Rakitine, A; Rappoccio, S; Ratnikov, F; Ray, H; Reichold, A; Reisert, B; Rekovic, V; Renton, P; Rescigno, M; Rimondi, F; Rinnert, K; Ristori, L; Robertson, W J; Robson, A; Rodrigo, T; Rolli, S; Rosenson, L; Roser, R; Rossin, R; Rott, C; Russ, J; Ruiz, A; Ryan, D; Saarikko, H; Sabik, S; Safonov, A; St Denis, R; Sakumoto, W K; Salamanna, G; Saltzberg, D; Sanchez, C; Sansoni, A; Santi, L; Sarkar, S; Sato, K; Savard, P; Savoy-Navarro, A; Schlabach, P; Schmidt, E E; Schmidt, M P; Schmitt, M; Scodellaro, L; Scribano, A; Scuri, F; Sedov, A; Seidel, S; Seiya, Y; Semeria, F; Sexton-Kennedy, L; Sfiligoi, I; Shapiro, M D; Shears, T; Shepard, P F; Shimojima, M; Shochet, M; Shon, Y; Shreyber, I; Sidoti, A; Siegrist, J; Siket, M; Sill, A; Sinervo, P; Sisakyan, A; Skiba, A; Slaughter, A J; Sliwa, K; Smirnov, D; Smith, J R; Snider, F D; Snihur, R; Somalwar, S V; Spalding, J; Spezziga, M; Spiegel, L; Spinella, F; Spiropulu, M; Squillacioti, P; Stadie, H; Stefanini, A; Stelzer, B; Stelzer-Chilton, O; Strologas, J; Stuart, D; Sukhanov, A; Sumorok, K; Sun, H; Suzuki, T; Taffard, A; Tafirout, R; Takach, S F; Takano, H; Takashima, R; Takeuchi, Y; Takikawa, K; Tanaka, M; Tanaka, R; Tanimoto, N; Tapprogge, S; Tecchio, M; Teng, P K; Terashi, K; Tesarek, R J; Tether, S; Thom, J; Thompson, A S; Thomson, E; Tipton, P; Tiwari, V; Tkaczyk, S; Toback, D; Tollefson, K; Tomura, T; Tonelli, D; Tönnesmann, M; Torre, S; Torretta, D; Tourneur, S; Trischuk, W; Tseng, J; Tsuchiya, R; Tsuno, S; Tsybychev, D; Turini, N; Turner, M; Ukegawa, F; Unverhau, T; Uozumi, S; Usynin, D; Vacavant, L; Vaiciulis, A; Varganov, A; Vataga, E; Vejcik, S; Velev, G; Veszpremi, V; Veramendi, G; Vickey, T; Vidal, R; Vila, I; Vilar, R; Vollrath, I; Volobouev, I; von der Mey, M; Wagner, P; Wagner, R G; Wagner, R L; Wagner, W; Wallny, R; Walter, T; Yamashita, T; Yamamoto, K; Wan, Z; Wang, M J; Wang, S M; Warburton, A; Ward, B; Waschke, S; Waters, D; Watts, T; Weber, M; Wester, W C; Whitehouse, B; Wicklund, A B; Wicklund, E; Williams, H H; Wilson, P; Winer, B L; Wittich, P; Wolbers, S; Wolter, M; Worcester, M; Worm, S; Wright, T; Wu, X; Würthwein, F; Wyatt, A; Yagil, A; Yang, U K; Yao, W; Yeh, G P; Yi, K; Yoh, J; Yoon, P; Yorita, K; Yoshida, T; Yu, I; Yu, S; Yu, Z; Yun, J C; Zanello, L; Zanetti, A; Zaw, I; Zetti, F; Zhou, J; Zsenei, A; Zucchelli, S

    2005-03-18

    We present a search for excited and exotic electrons (e(*)) decaying to an electron and a photon, both with high transverse momentum. We use 202 pb(-1) of data collected in pp collisions at sqrt[s] = 1.96 TeV with the Collider Detector at Fermilab II detector. No signal above standard model expectation is seen for associated ee(*) production. We discuss the e(*) sensitivity in the parameter space of the excited electron mass M(e(*)) and the compositeness energy scale Lambda. In the contact interaction model, we exclude 132 GeV/c(2)

  18. Dynamics of transfer of electron excitation in a donor-acceptor system with a carbon chain and ways of its relaxation

    Directory of Open Access Journals (Sweden)

    M.M. Sevryukova

    2017-12-01

    Full Text Available The optical properties and dynamics of transport of electron excitation and the ways of its relaxation in the supramolecular D–π–A complex on the basis of merocyanines have been investigated. There have been found two components in the transfer of charge: fast and slow, which correspond to different conformational states of the carbon chain in merocyanines. It was found that the main photoluminescence of the studied molecular solutions of merocyanines by its nature is similar to the exciplex luminescence, as a manifestation of resonant and charge transfer interaction in an excited state. The lifetime in this state is about 2000 ps.

  19. Mapping of electron-hole excitations in the charge-density-wave system 1T-TiSe2 using resonant inelastic x-ray scattering.

    Science.gov (United States)

    Monney, C; Zhou, K J; Cercellier, H; Vydrova, Z; Garnier, M G; Monney, G; Strocov, V N; Berger, H; Beck, H; Schmitt, T; Aebi, P

    2012-07-27

    In high-resolution resonant inelastic x-ray scattering at the Ti L edge of the charge-density-wave system 1T-TiSe(2), we observe sharp low energy loss peaks from electron-hole pair excitations developing at low temperature. These excitations are strongly dispersing as a function of the transferred momentum of light. We show that the unoccupied bands close to the Fermi level can effectively be probed in this broadband material. Furthermore, we extract the order parameter of the charge-density-wave phase from temperature-dependent measurements.

  20. Role of the electronic excited-state hydrogen bonding in the nitro-explosives detection by [Zn2(oba)2(bpy)

    Science.gov (United States)

    Wang, Peipei; Song, Xuedan; Zhao, Zhengyan; Liu, Lei; Mu, Wensheng; Hao, Ce

    2016-09-01

    This paper investigates the luminescent properties of luminescent metal-organic framework (LMOF) [Zn2(oba)2(bpy)], and its selectivity for the detection of nitro-explosives via fluorescence quenching, using the density functional and time-dependent density functional theories. The luminescent mechanism of the LMOF follows the electron transfer from ligand to ZnO quantum dot. The hydrogen bondings formed between LMOF and electron-withdrawing nitro-explosives as well as electron-donating aromatic compounds have different influences on the luminescent mechanism of the LMOF. The hydrogen bonding in the excited state was investigated to display the relationship between hydrogen bonding and fluorescence.

  1. Electron Energy Loss and One- and Two-Photon Excited SERS Probing of “Hot” Plasmonic Silver Nanoaggregates

    DEFF Research Database (Denmark)

    Kadkhodazadeh, Shima; Wagner, Jakob Birkedal; Joseph, Virginia

    2013-01-01

    between two- and one-photon excited SERS measured at different excitation wavelengths provides information about local fields in the hottest spots and their dependence on the photon energy. Our data verify experimentally the predicted increase of local optical fields in the hot spots with increasing wave...

  2. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...

  3. Templating quantum dot to phase-transformed electrospun TiO₂ nanofibers for enhanced photo-excited electron injection.

    Science.gov (United States)

    Aykut, Yakup; Saquing, Carl D; Pourdeyhimi, Behnam; Parsons, Gregory N; Khan, Saad A

    2012-08-01

    We report on the microstructural crystal phase transformation of electrospun TiO(2) nanofibers generated via sol-gel electrospinning technique, and the incorporation of as-synthesized CdSe quantum dots (QDs) to different phases of TiO(2) nanofibers (NFs) via bifunctional surface modification. The effect of different phases of TiO(2) on photo-excited electron injection from CdSe QDs to TiO(2) NFs, as measured by photoluminescence spectroscopy (PL) is also discussed. Nanofiber diameter and crystal structures are dramatically affected by different calcination temperatures due to removal of polymer carrier, conversion of ceramic precursor into ceramic nanofibers, and formation of different TiO(2) phases in the fibers. At a low calcination temperature of 400 (o)C only anatase TiO(2) nanofiber are obtained; with increasing calcination temperature (up to 500 (o)C) these anatase crystals became larger. Crystal transformation from the anatase to the rutile phase is observed above 500(o)C, with most of the crystals transforming into the rutile phase at 800(o)C. Bi-functional surface modification of calcined TiO(2) nanofibers with 3-mercaptopropionic acid (3-MPA) is used to incorporate as-synthesized CdSe QD nanoparticles on to TiO(2) nanofibers. Evidence of formation of CdSe/TiO(2) composite nanofibers is obtained from elemental analysis using Energy Dispersive X-ray spectroscopy (EDS) and TEM microscopy that reveal templated quantum dots on TiO(2) nanofibers. Photoluminescence emission intensities increase considerably with the addition of QDs to all TiO(2) nanofiber samples, with fibers containing small amount of rutile crystals with anatase crystals showing the most enhanced effect.

  4. Electronic properties of excited states in single InAs quantum dots; Elektronische Struktur angeregter Zustaende einzelner InAs-Quantenpunkte

    Energy Technology Data Exchange (ETDEWEB)

    Warming, Till

    2009-02-20

    The application of quantum-mechanical effects in semiconductor nanostructures enables the realization of novel opto-electronic devices. Examples are given by single-photon emitters and emitters of entangled photon pairs, both being essential for quantum cryptography, or for qubit systems as needed for quantum computing. InAs/GaAs quantum dots are one of the most promising candidates for such applications. A detailed knowledge of the electronic properties of quantum dots is a prerequisite for this development. The aim of this work is an experimental access to the detailed electronic structure of the excited states in single InAs/GaAs quantum dots including few-particle effects and in particular exchange interaction. The experimental approach is micro photoluminescence excitation spectroscopy ({mu}PLE). One of the main difficulties using {mu}PLE to probe single QDs is the unambiguous assignment of the observed resonances in the spectrum to specific transitions. By comparing micro photoluminescence ({mu}PL) and {mu}PLE spectra, the identification of the main resonances becomes possible. The key is given by the fine structure of the hot trion. Excitation spectroscopy on single charged QDs enables for the first time the complete observation of a non-trivial fine structure of an excitonic complex in a QD, the hot trion. Modelling based on eight-band k.p theory in combination with a configuration interaction scheme is in excellent agreement. Therewith the simulation also enables realistic predictions on the fine structure of the ground-state exciton which is of large importance for single quantum dot devices. Theory concludes from the observed transitions that the structural symmetry of the QDs is broken. Micro photoluminescence excitation spectroscopy combined with resonantly excited micro photoluminescence enables an optical access to the single particle states of the hole without the influence of few-particle coulomb interactions. Based on this knowledge the exciton

  5. Investigation of electronic relaxation in a classic paramagnet by selective-excitation double-Mössbauer techniques: Theory and experiment

    Science.gov (United States)

    Balko, Bohdan

    1986-06-01

    Time dependence of hyperfine interactions, such as that due to electronic spin relaxation, can be observed in Mössbauer transmission spectra and is generally investigated to obtain important information about structure and function of materials. However, relaxation effects in transmission spectra are often masked by inhomogeneous broadening. Also, completely different kinetic paths may lead to similar transmission spectra, making it difficult to interpret the underlying physics. These difficulties can be overcome by using selective-excitation double-Mössbauer (SEDM) techniques. Earlier work indicated that SEDM could be used to (1) determine unambiguously the existence of relaxation, (2) determine directly the kinetic paths of the relaxing system, and (3) measure the relaxation rates between the various relaxing electronic levels. In this paper, these predicted advantages of SEDM are examined theoretically and experimentally. SEDM line-shape theory in the presence of relaxation is developed and calculations using superoperator techniques are used to determine the effects of various physical parameters and experimental conditions on the SEDM spectra and their physical interpretation. As a test and application of the SEDM theory, experiments were performed on tris-(pyrrolidine)dithiocarbamate [Fe(III)], TPDC[Fe(III)], a classic paramagnetic system, already extensively studied by other investigators and thus constituting in our study a well-known ``calibration'' sample. The calculated spectra were compared to the experimental results at 5.4, 8, and 78 K in zero external field. We obtained a base relaxation rate of Ω=5.24×109 sec-1 over the temperature range studied and determined kinetic paths not observed in this compound in previous transmission studies. Thus, SEDM provided new information about a well-known system. On the basis of our SEDM results we were able to determine the actual relaxation kinetics operating in the system at low temperatures and select

  6. Planar undulator motion excited by a fixed traveling wave: Quasiperiodic averaging, normal forms, and the free electron laser pendulum

    Science.gov (United States)

    Ellison, James A.; Heinemann, Klaus; Vogt, Mathias; Gooden, Matthew

    2013-09-01

    We present a mathematical analysis of planar motion of energetic electrons moving through a planar dipole undulator, excited by a fixed planar polarized plane wave Maxwell field in the x-ray free electron laser (FEL) regime. Our starting point is the 6D Lorentz system, which allows planar motions, and we examine this dynamical system as the wavelength λ of the traveling wave varies. By scalings and transformations the 6D system is reduced, without approximation, to a 2D system in a form for a rigorous asymptotic analysis using the method of averaging (MoA), a long-time perturbation theory. The two dependent variables are a scaled energy deviation and a generalization of the so-called ponderomotive phase. As λ varies the system passes through resonant and nonresonant (NonR) intervals and we develop NonR and near-to-resonant (NearR) MoA normal form approximations to the exact equations. The NearR normal forms contain a parameter which measures the distance from a resonance. For the planar motion, with the special initial condition that matches into the undulator design trajectory, and on resonance, the NearR normal form reduces to the well-known FEL pendulum system. We then state and prove NonR and NearR first-order averaging theorems which give explicit error bounds for the normal form approximations. We prove the theorems in great detail, giving the interested reader a tutorial on mathematically rigorous perturbation theory in a context where the proofs are easily understood. The proofs are novel in that they do not use a near-identity transformation and they use a system of differential inequalities. The NonR case is an example of quasiperiodic averaging where the small divisor problem enters in the simplest possible way. To our knowledge the planar problem has not been analyzed with the generality we aspire to here nor has the standard FEL pendulum system been derived with associated error bounds as we do here. We briefly discuss the low gain theory in light of

  7. Cob(I)alamin: insight into the nature of electronically excited states elucidated via quantum chemical computations and analysis of absorption, CD and MCD data.

    Science.gov (United States)

    Kornobis, Karina; Ruud, Kenneth; Kozlowski, Pawel M

    2013-02-07

    The nature of electronically excited states of the super-reduced form of vitamin B(12) (i.e., cob(I)alamin or B(12s)), a ubiquitous B(12) intermediate, was investigated by performing quantum-chemical calculations within the time-dependent density functional theory (TD-DFT) framework and by establishing their correspondence to experimental data. Using response theory, the electronic absorption (Abs), circular dichroism (CD) and magnetic CD (MCD) spectra of cob(I)alamin were simulated and directly compared with experiment. Several issues have been taken into considerations while performing the TD-DFT calculations, such as strong dependence on the applied exchange-correlation (XC) functional or structural simplification imposed on the cob(I)alamin. In addition, the low-lying transitions were also validated by performing CASSCF/MC-XQDPT2 calculations. By comparing computational results with existing experimental data a new level of understanding of electronic excitations has been established at the molecular level. The present study extends and confirms conclusions reached for other cobalamins. In particular, the better performance of the BP86 functional, rather than hybrid-type, was observed in terms of the excitations associated with both Co d and corrin π localized transitions. In addition, the lowest energy band was associated with multiple metal-to-ligand charge transfer excitations as opposed to the commonly assumed view of a single π → π* transition followed by vibrational progression. Finally, the use of the full cob(I)alamin structure, instead of simplified molecular models, shed new light on the spectral analyses of cobalamin systems and revealed new challenges of this approach related to long-range charge transfer excitations involving side chains.

  8. Emission cross sections for spectral lines transiting from the In2+ lower laser 4d105pP states excited by electron impact on the In+ ion

    Science.gov (United States)

    Gomonai, A. N.; Hutych, Yu. I.; Gomonai, A. I.

    2013-09-01

    Energy dependences of ionization-with-excitation cross sections of the λ174.9 nm and λ162.6 nm lines related to the 4d105pP → 4d105sS transitions in the In2+ ion were studied using a spectroscopic method in crossed electron and In+ ion beams. A well-defined structure related to the excitation of the 4d95s2nl autoionizing states of the In+ ion as well as 4d10nl,4d95s2 discrete states and 4d95p2,4d95s5d, and 4d9npn'l autoionizing states of the In2+ ion was observed in the excitation functions for both lines. The absolute cross section values for the lines under investigation were determined and found to be 0.7 × 10-17 cm2 and 1.4 × 10-17 cm2, respectively, at the 100 eV energy. The effective population of the In2+ ion lower 4d105pP laser levels under ionization-with-excitation is shown to result from the contribution of cascade processes as well as excitation-autoionization process related mainly to the correlation interaction between the outer s-shell and inner d-shell.

  9. Upgrading platform using alkali metals

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, John Howard

    2014-09-09

    A process for removing sulfur, nitrogen or metals from an oil feedstock (such as heavy oil, bitumen, shale oil, etc.) The method involves reacting the oil feedstock with an alkali metal and a radical capping substance. The alkali metal reacts with the metal, sulfur or nitrogen content to form one or more inorganic products and the radical capping substance reacts with the carbon and hydrogen content to form a hydrocarbon phase. The inorganic products may then be separated out from the hydrocarbon phase.

  10. Attaching naphthalene derivatives onto BODIPY for generating excited triplet state and singlet oxygen: Tuning PET-based photosensitizer by electron donors

    Science.gov (United States)

    Zhang, Xian-Fu; Feng, Nan

    2018-01-01

    meso-Naphthalene substituted BODIPY compounds were prepared in a facile one pot reaction. The naphthalene functionalization of BODIPY leads up to a 5-fold increase in the formation efficiency of excited triplet state and singlet oxygen in polar solvents. Steady state and time resolved fluorescence, laser flash photolysis, and quantum chemistry methods were used to reveal the mechanism. All measured data and quantum chemical results suggest that these systems can be viewed as electron donor-acceptor (D-A) pair (BODIPY acts as the acceptor), photoinduced charge transfer (PCT) or photoinduced electron transfer (PET) occurs upon photo excitation (D-A + hν → Dδ +-Aδ -, 0 PET-based photosensitizers (PSs) show different features from traditional PSs, such as the strong tunability by facile structural modification and good selectivity upon medium polarity. The new character for this type of PSs can lead to important applications in organic oxygenation reactions and photodynamic therapy of tumors.

  11. High-fidelity modelling of an exciplex pumped alkali laser with radiative transport

    Energy Technology Data Exchange (ETDEWEB)

    Palla, Andrew D; Carroll, David L; Verdeyen, Joseph T [CU Aerospace, Champaign, IL 61820 (United States); Heaven, Michael C, E-mail: apalla@cuaerospace.com [Department of Chemistry, Emory University, Atlanta, GA 30322 (United States)

    2011-07-14

    The exciplex-pumped alkali laser (XPAL) system has been demonstrated in mixtures of Cs vapour, Ar, and ethane by pumping Cs-Ar atomic collision pairs and subsequent dissociation of diatomic, electronically excited CsAr molecules (exciplexes or excimers). Because of the addition of atomic collision pairs and exciplex states, modelling of the XPAL system is far more complicated than the modelling of the classic diode-pumped alkali laser (DPAL). In this paper, we discuss BLAZE-V time-dependent multi-dimensional modelling of this new laser system including radiative transport and parasitic loss effects. A two-dimensional, time-dependent baseline simulation of a pulsed XPAL is presented and compared to data. Good agreement is achieved on a laser pulse full width at half-maximum and laser pulse rise time. Parametric simulations of pulsed XPAL system configurations similar to that of the baseline case, given both four- and five-level laser operation, are presented in which good agreement is obtained with outcoupled laser energy as a function of absorbed pump energy data. The potential impact of parasitic losses on modelled system configurations is discussed.

  12. Zinc porphyrin-Re(I) bipyridyl-fullerene triad: synthesis, characterization, and kinetics of the stepwise electron-transfer processes initiated by visible excitation.

    Science.gov (United States)

    Cavigli, Paolo; Da Ros, Tatiana; Kahnt, Axel; Gamberoni, Marta; Indelli, Maria Teresa; Iengo, Elisabetta

    2015-01-05

    A new triad system featuring one zinc porphyrin and one fullerene moieties attached to a central redox-active Re(I) connector was obtained in remarkable yield by cleverly exploiting a facile two-step synthesis. Detailed description and discussion on the characterization of this multicomponent system and of its parent free-base analogue are presented, along with a kinetic study of the stepwise electron-transfer processes occurring upon visible excitation.

  13. Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Lin X.; Shelby, Megan L.; Lestrange, Patrick J.; Jackson, Nicholas E.; Haldrup, Kristoffer; Mara, Michael W.; Stickrath, Andrew B.; Zhu, Diling; Lemke, Henrik; Chollet, Matthieu; Hoffman, Brian M.; Li, Xiaosong

    2016-01-01

    This report will describe our recent studies of transition metal complex structural dynamics on the fs and ps time scales using an X-ray free electron laser source, Linac Coherent Light Source (LCLS). Ultrafast XANES spectra at the Ni K-edge of nickel(II) tetramesitylporphyrin (NiTMP) were successfully measured for optically excited state at a timescale from 100 fs to 50 ps, providing insight into its sub-ps electronic and structural relaxation processes. Importantly, a transient reduced state Ni(I) (π, 3dx2-y2) electronic state is captured through the interpretation of a short-lived excited state absorption on the low-energy shoulder of the edge, which is aided by the computation of X-ray transitions for postulated excited electronic states. The observed and computed inner shell to valence orbital transition energies demonstrate and quantify the influence of electronic configuration on specific metal orbital energies. A strong influence of the valence orbital occupation on the inner shell orbital energies indicates that one should not use the transition energy from 1s to other orbitals to draw conclusions about the d-orbital energies. For photocatalysis, a transient electronic configuration could influence d-orbital energies up to a few eV and any attempt to steer the reaction pathway should account for this to ensure that external energies can be used optimally in driving desirable processes. NiTMP structural evolution and the influence of the porphyrin macrocycle conformation on relaxation kinetics can be likewise inferred from this study.

  14. Model of daytime emissions of electronically-vibrationally excited products of O3 and O2 photolysis: application to ozone retrieval

    Directory of Open Access Journals (Sweden)

    V. A. Yankovsky

    2006-11-01

    Full Text Available The traditional kinetics of electronically excited products of O3 and O2 photolysis is supplemented with the processes of the energy transfer between electronically-vibrationally excited levels O2(a1Δg, v and O2(b1Σ+g, v, excited atomic oxygen O(1D, and the O2 molecules in the ground electronic state O2(X3Σg−, v. In contrast to the previous models of kinetics of O2(a1Δg and O2 (b1Σ+g, our model takes into consideration the following basic facts: first, photolysis of O3 and O2 and the processes of energy exchange between the metastable products of photolysis involve generation of oxygen molecules on highly excited vibrational levels in all considered electronic states – b1Σ+g, a1Δg and X3Σg−; second, the absorption of solar radiation not only leads to populating the electronic states on vibrational levels with vibrational quantum number v equal to 0 – O2(b1Σ+g, v=0 (at 762 nm and O2(a1Δg, v=0 (at 1.27 µm, but also leads to populating the excited electronic–vibrational states O2(b1Σ+g, v=1 and O2(b1Σ+g, v=2 (at 689 nm and 629 nm. The proposed model allows one to calculate not only the vertical profiles of the O2(a1Δg, v=0 and O2(b1Σg, v=0 concentrations, but also the profiles of [O2(a1Δg, v≤5], [O2 (b1Σ+g , v=1, 2] and O2(X3Σg−, v=1–35. In the altitude range 60–125 km, consideration of the electronic-vibrational kinetics significantly changes the calculated concentrations of the metastable oxygen molecules and reduces the discrepancy between the altitude profiles of ozone concentrations retrieved from the 762-nm and 1.27-µm emissions measured simultaneously.

  15. Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

    CERN Document Server

    Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y

    2011-01-01

    Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...

  16. S1←S0 vibronic spectra and structure of cyclopropanecarboxaldehyde molecule in the S1 lowest excited singlet electronic state

    Science.gov (United States)

    Godunov, I. A.; Yakovlev, N. N.; Terentiev, R. V.; Maslov, D. V.; Bataev, V. A.; Abramenkov, A. V.

    2016-11-01

    The S1←S0 vibronic spectra of gas-phase absorption at room temperature and fluorescence excitation of jet-cooled cyclopropanecarboxaldehyde (CPCA, c-C3H5CHO)were obtained and analyzed. In addition, the quantum chemical calculation (CASPT2/cc-pVTZ)was carried out for CPCA in the ground (S0) and lowest excited singlet (S1) electronic states. As a result, it was proved that the S1←S0 electronic excitation of the CPCA conformers (syn and anti) causes (after geometrical relaxation) significant structural changes, namely, the carbonyl fragments become non-planar and the cyclopropyl groups rotate around the central C-C bond. As a consequence, the potential energy surface of CPCA in the S1 state has six minima, 1ab, 2ab, and 3ab, corresponding to three pairs of mirror symmetry conformers: a and b. It was shown that vibronic bands of experimental spectra can be assigned to the 2(S1)←syn(S0) electronic transition with the origin at 30,481 cm-1. A number of fundamental vibrational frequencies for the 2 conformer of CPCA were assigned. In addition, several inversional energy levels for the 2 conformer were found and the 2a↔2b potential function of inversion was determined. The experimental barrier to inversion and the equilibrium angle between the CH bond and the CCO plane were calculated as 570 cm-1 and 28°, respectively.

  17. Electronic excitation-induced structural, optical, and magnetic properties of Ni-doped HoFeO{sub 3} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Habib, Zubida [National Institute of Technology, Department of Chemistry, Srinagar (India); National Institute of Technology, Department of Physics, Srinagar (India); Ikram, Mohd; Mir, Sajad A. [National Institute of Technology, Department of Physics, Srinagar (India); Sultan, Khalid [Central University of Kashmir, Department of Physics, Srinagar (India); Abida [Govt Degree College for Women, Department of Physics, Anantnag, Kashmir (India); Majid, Kowsar [National Institute of Technology, Department of Chemistry, Srinagar (India); Asokan, K. [Inter University Accelerator Centre, New Delhi (India)

    2017-06-15

    Present study investigates the electronic excitation-induced modifications in the structural, optical, and magnetic properties of Ni-doped HoFeO{sub 3} thin films grown by pulsed laser deposition on LaAlO{sub 3} substrates. Electronic excitations were induced by 200 MeV Ag{sup 12+} ion beam. These thin films were then characterized using X-ray diffraction (XRD), atomic force microscopy (AFM), UV-Vis spectroscopy, and magnetic measurements. X-ray diffraction analysis confirms that the crystallite growth occurs in the preferred (111) orientation with orthorhombic structure. The XRD results also show that the crystallite size decreases with ion irradiation. AFM results after irradiation show significant changes in the surface roughness and morphology of these films. The optical parameters measured from absorption measurements reveal reduction in the band gap with Ni doping and enhancement of band gap after irradiation. The magnetization vs field measurement at 75 K shows enhancement in saturation magnetization after irradiation for HoFe{sub 1-x}Ni{sub x}O{sub 3} (x = 0.1 and 0.3) films compared to HoFeO{sub 3} film. Present study shows electronic excitation induces significant changes in the physical properties of these films. (orig.)

  18. Electronic Raman scattering with excitation between localized states observed in the zinc M{sub 2,3} soft x-ray spectra of ZnS

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, L.; Callcott, T.A.; Jia, J.J. [Univ. of Tennessee, Knoxville, TN (United States)] [and others

    1997-04-01

    Zn M{sub 2,3} soft x-ray fluorescence (SXF) spectra of ZnS and ZnS{sub .5}Se{sub .5} excited near threshold show strong inelastic scattering effects that can be explained using a simple model and an inelastic scattering theory based on second order perturbation theory. This scattering is often called electronic resonance Raman scattering. Tulkki and Aberg have developed this theory in detail for atomic systems, but their treatment can be applied to solid systems by utilizing electronic states characteristic of solids rather than of atomic systems.

  19. Alkali clusters: beyond the jellium sphere

    Energy Technology Data Exchange (ETDEWEB)

    Serra, L. (Dipt. di Fisica, Univ. degli Studi di Roma La Sapienza (Italy)); Bachelet, G.B. (Dipt. di Fisica, Univ. degli Studi di Roma La Sapienza (Italy)); Giai, N.V. (Dipt. di Fisica, Univ. degli Studi di Roma La Sapienza (Italy)); Lipparini, E. (Dipt. di Fisica, Univ. degli Studi di Roma La Sapienza (Italy))

    1993-11-01

    Ionic pseudohamiltonians, which replace core electrons in atomic calculations, are used to build a new jellium-like model which describes electronic ground state and excitation properties of atomic clusters. As an application, we successfully describe the plasmon resonance in Lithium, Sodium, and Potassium clusters with little additional effort and considerable improvement over the conventional jellium model. (orig.).

  20. Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions.

    Science.gov (United States)

    Jagau, Thomas-C

    2018-01-14

    The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triple excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory. The recently introduced EOM-CCSD(T)(a)* method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)], which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with single, double, and full triple excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.

  1. Theoretical Study of Encapsulated Alkali Metal Atoms in Nanoporous Channels of ITQ-4 Zeolite: One-Dimensional Metals and Inorganic Electrides

    Science.gov (United States)

    Li, Hong

    2005-03-01

    Electronic structure calculations within density functional theory have been carried out in a class of M-ITQ-4 zeolite (M = Na, K, Rb, Cs) to understand the competing effects of guest-guest (M-M) and guest-host (M-ITQ-4) interactions. These compounds are known as inorganic electrides because the state of the valence electron of the alkali atom is manipulated by trapping the alkali atoms inside inorganic zeolite channels ^1,2. We find that the arrangements of alkali atoms in the ITQ-4 zeolite channel change dramatically in going from Cs to Na. In Na-ITQ-4, the Na atoms form a nearly perfect 1D metal undergoing Peierls distortion and concomitant dimerization. However, in Cs-ITQ-4, the Cs atoms form a zig-zag chain and couple rather strongly to the host. The calculated geometry for Cs-ITQ-4 zeolite is in very good agreement with the pair distribution function (PDF) measurement ^3. Optical absorptions have also been calculated which are in qualitative agreement with experiment. In addition to the guest-host high energy excitations ranging from 0.54 eV to 2.10 eV, we also find an infrared peak at 3300 nm, which should be carefully tested by experiments.1. A. S. Ichimura et. al., J. Am. Chem. Soc. 124, 1170 (2002).2. D. P. Wernette, et. al., Chem. Mater. 15, 1441 (2003).3. V. Petkov et. al., Phys. Rev. Lett. 89, 075502 (2002).

  2. Carotenoids as electron or excited-state energy donors in artificial photosynthesis: an ultrafast investigation of a carotenoporphyrin and a carotenofullerene dyad.

    Science.gov (United States)

    Pillai, Smitha; Ravensbergen, Janneke; Antoniuk-Pablant, Antaeres; Sherman, Benjamin D; van Grondelle, Rienk; Frese, Raoul N; Moore, Thomas A; Gust, Devens; Moore, Ana L; Kennis, John T M

    2013-04-07

    Photophysical investigations of molecular donor-acceptor systems have helped elucidate many details of natural photosynthesis and revealed design principles for artificial photosynthetic systems. To obtain insights into the factors that govern the partition between excited-state energy transfer (EET) and electron transfer (ET) processes among carotenoids and tetrapyrroles and fullerenes, we have designed artificial photosynthetic dyads that are thermodynamically poised to favor ET over EET processes. The dyads were studied using transient absorption spectroscopy with ∼100 femtosecond time resolution. For dyad , a carotenoporphyrin, excitation to the carotenoid S2 state induces ultrafast ET, competing with internal conversion (IC) to the carotenoid S1 state. In addition, the carotenoid S1 state gives rise to ET. In contrast with biological photosynthesis and many artificial photosynthetic systems, no EET at all was detected for this dyad upon carotenoid S2 excitation. Recombination of the charge separated state takes place in hundreds of picoseconds and yields a triplet state, which is interpreted as a triplet delocalized between the porphyrin and carotenoid moieties. In dyad , a carotenofullerene, excitation of the carotenoid in the S2 band results in internal conversion to the S1 state, ET and probably EET to fullerene on ultrafast timescales. From the carotenoid S1 state EET to fullerene occurs. Subsequently, the excited-state fullerene gives rise to ET from the carotenoid to the fullerene. Again, the charge separated state recombines in hundreds of picoseconds. The results illustrate that for a given rate of EET, the ratio of ET to EET can be controlled by adjusting the driving force for electron transfer.

  3. Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

    DEFF Research Database (Denmark)

    Chen, Lin X; Shelby, Megan L; Lestrange, Patrick J

    2016-01-01

    This report will describe our recent studies of transition metal complex structural dynamics on the fs and ps time scales using an X-ray free electron laser source, Linac Coherent Light Source (LCLS). Ultrafast XANES spectra at the Ni K-edge of nickel(ii) tetramesitylporphyrin (NiTMP) were measured...... on the low-energy shoulder of the edge, which is aided by the computation of X-ray transitions for postulated excited electronic states. The observed and computed inner shell to valence orbital transition energies demonstrate and quantify the influence of the electronic configuration on specific metal...... orbital energies. A strong influence of the valence orbital occupation on the inner shell orbital energies indicates that one should not use the transition energy from 1s to other orbitals to draw conclusions about the d-orbital energies. For photocatalysis, a transient electronic configuration could...

  4. Dislocation unpinning model of acoustic emission from alkali halide ...

    Indian Academy of Sciences (India)

    Dislocation unpinning model of acoustic emission from alkali halide crystals. B P CHANDRA1, ANUBHA S GOUR1, VIVEK K CHANDRA2 and YUVRAJ PATIL3. 1School of Studies in Physics, Pt. Ravi Shankar Shukia University, Raipur 492 010, India. 2Department of Electronics and Telecommunication, Raipur Institute of ...

  5. Acoustic emission monitoring of crack formation during alkali silica\

    Czech Academy of Sciences Publication Activity Database

    Lokajíček, Tomáš; Přikryl, R.; Šachlová, Š.; Kuchařová, A.

    2017-01-01

    Roč. 220, MAR 30 (2017), s. 175-182 ISSN 0013-7952 R&D Projects: GA ČR(CZ) GAP104/12/0915 Keywords : Alkali-silica reaction * accelerated expansion test * ultrasonic sounding * acoustic emission * backscattered electron imaging Subject RIV: DB - Geology ; Mineralogy Impact factor: 2.569, year: 2016

  6. Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach

    Science.gov (United States)

    Fukuda, Ryoichi; Ehara, Masahiro; Cammi, Roberto

    2014-02-01

    A perturbative approximation of the state specific polarizable continuum model (PCM) symmetry-adapted cluster-configuration interaction (SAC-CI) method is proposed for efficient calculations of the electronic excitations and absorption spectra of molecules in solutions. This first-order PCM SAC-CI method considers the solvent effects on the energies of excited states up to the first-order with using the zeroth-order wavefunctions. This method can avoid the costly iterative procedure of the self-consistent reaction field calculations. The first-order PCM SAC-CI calculations well reproduce the results obtained by the iterative method for various types of excitations of molecules in polar and nonpolar solvents. The first-order contribution is significant for the excitation energies. The results obtained by the zeroth-order PCM SAC-CI, which considers the fixed ground-state reaction field for the excited-state calculations, are deviated from the results by the iterative method about 0.1 eV, and the zeroth-order PCM SAC-CI cannot predict even the direction of solvent shifts in n-hexane for many cases. The first-order PCM SAC-CI is applied to studying the solvatochromisms of (2,2'-bipyridine)tetracarbonyltungsten [W(CO)4(bpy), bpy = 2,2'-bipyridine] and bis(pentacarbonyltungsten)pyrazine [(OC)5W(pyz)W(CO)5, pyz = pyrazine]. The SAC-CI calculations reveal the detailed character of the excited states and the mechanisms of solvent shifts. The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents.

  7. Investigation of spectroscopic properties (absorption and emission) of Ho 3+ doped alkali, mixed alkali and calcium phosphate glasses

    Science.gov (United States)

    Seshadri, M.; Ratnakaram, Y. C.; Thirupathi Naidu, D.; Venkata Rao, K.

    2010-02-01

    Optical absorption and emission spectra of Ho 3+ doped alkali, mixed alkali and calcium phosphate glasses of the type (69.5NH 4H 2PO 4·15Na 2HPO 4)·15R 2CO 3 (R = Li, Na and K), (69.5NH 4H 2PO 4·15Na 2HPO 4)·7.5Li 2CO 3·7.5R 2CO 3 (R = Na and K), (69.5NH 4H 2PO 4·15Na 2HPO 4)·7.5Na 2CO 3·7.5K 2CO 3 and (69.5NH 4H 2PO 4·15Na 2HPO 4)·15CaCO 3 have been studied. Variation of Judd-Ofelt intensity of parameters ( Ω λ), peak wavelengths of the hypersensitive transitions ( λ p), radiative transition probabilities ( Arad) and peak emission cross-sections ( σ p) with the variation of alkalis, mixed alkalis and calcium in the phosphate glass matrix has been studied. The shift in peak wavelength of the hypersensitive transition and Judd-Ofelt intensity parameter ( Ω2) are correlated with the structural changes in the host matrix. Radiative lifetimes ( τ R) are estimated for certain excited states of Ho 3+ in these glass matrices. From the luminescence spectra, the emission cross-sections ( σ p) are evaluated for the two emission transitions of Ho 3+ ion. Variation of luminescence intensities of the two transitions, absorption and emission cross-sections with the variation of alkalies, mixed alkalies and calcium in the above phosphate glass systems has been studied.

  8. Quantitative treatment of the solvent effects on the electronic absorption and fluorescence spectra of acridines and phenazines. The ground and first excited singlet-state dipole moments

    Science.gov (United States)

    Aaron, Jean Jacques; Maafi, Mounir; Párkányi, Cyril; Boniface, Christian

    1995-04-01

    Electronic absorption and fluorescence excitation and emission spectra of four acridines (acridine, Acridine Yellow, 9-aminoacridine and proflavine) and three phenazines (phenazine, neutral Red and safranine) are determined at room temperature (298 K) in several solvents of various polarities (dioxane, chloroform, ethyl ether, ethyl acetate, 1-butanol, 2-propanol, ethanol, methanol, dimethylformamide, acetonitrile and dimethyl sulfoxide). The effect of the solvent upon the spectral characteristics of the above compounds, is studied. In combination with the ground-state dipole moments of these compounds, the spectral data are used to evaluate their first excited singlet-state dipole moments by means of the solvatochromic shift method (Bakhshiev's and Kawski-Chamma-Viallet's correlations). The theoretical ground and excited singlet-state dipole moments for acridines and phenazines are also calculated as a vector sum of the π-component (obtained by the PPP method) and the σ-component (obtained from σ-bond moments). For most acridines and phenazines under study, the experimental excited singlet-state dipole moments are found to be higher than their ground state counterpart. The application of the Kamlet-Abboud-Taft solvatochromic parameters to the solvent effect on spectral properties of acridine and phenazine derivatives is discussed.

  9. Impacts of electronically photo-excited NO2 on air pollution in the South Coast Air Basin of California

    Directory of Open Access Journals (Sweden)

    D. Dabdub

    2010-02-01

    Full Text Available A new path for hydroxyl radical formation via photo-excitation of nitrogen dioxide (NO2 and the reaction of photo-excited NO2 with water is evaluated using the UCI-CIT model for the South Coast Air Basin of California (SoCAB. Two separate studies predict different reaction rates, which differ by nearly an order of magnitude, for the reaction of photo-excited NO2 with water. Impacts of this new chemical mechanism on ozone and particulate matter formation, while utilizing both reaction rates, are quantified by simulating two summer episodes. First, sensitivity simulations are conducted to evaluate the uncertainty in the rate of reaction of photo-excited NO2 with water reported in the literature. Results indicate that the addition of photo-excited NO2 chemistry increases peak 8-h average ozone and particulate matter concentrations. The importance of this new chemistry is then evaluated in the context of pollution control strategies. A series of simulations are conducted to generate isopleths for ozone and particulate matter concentrations, varying baseline nitrogen oxides (NOx and volatile organic compounds (VOC emissions. Isopleths are obtained using 1987 emissions, to represent past conditions, and 2005, to represent current conditions in the SoCAB. Results show that the sensitivity of modeled pollutant control strategies due to photoexcitation decreases with the decrease in baseline emissions from 1987 to 2005. Results show that including NO2 photo-excitation, increases the sensitivity of ozone concentration with respect to changes in NOx emissions for both years. In particular, decreasing NOx emissions in 2005 when NO2 photo-excitation is included, while utilizing the higher reaction rate, leads to ozone relative reduction factors that are 15% lower than in a case without photo-excited NO2. This implies that photoexcitation increases the effectiveness in reducing ozone through NOx emissions reductions alone, which has implications for the

  10. Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

    KAUST Repository

    Körzdörfer, Thomas

    2014-11-18

    Density functional theory (DFT) and its time-dependent extension (TD-DFT) are powerful tools enabling the theoretical prediction of the ground- and excited-state properties of organic electronic materials with reasonable accuracy at affordable computational costs. Due to their excellent accuracy-to-numerical-costs ratio, semilocal and global hybrid functionals such as B3LYP have become the workhorse for geometry optimizations and the prediction of vibrational spectra in modern theoretical organic chemistry. Despite the overwhelming success of these out-of-the-box functionals for such applications, the computational treatment of electronic and structural properties that are of particular interest in organic electronic materials sometimes reveals severe and qualitative failures of such functionals. Important examples include the overestimation of conjugation, torsional barriers, and electronic coupling as well as the underestimation of bond-length alternations or excited-state energies in low-band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation of conjugation. The delocalization error for systems and functionals of interest can be quantified by allowing for fractional occupation of the highest occupied molecular orbital. It can be minimized by using long-range corrected hybrid functionals and a nonempirical tuning procedure for the range-separation parameter.We then review the benefits and drawbacks of using tuned long-range corrected hybrid functionals for the description of the ground and excited states of π-conjugated systems. In particular, we show that this approach provides for robust and efficient means of characterizing the electronic couplings in organic mixed-valence systems, for the calculation of accurate torsional barriers at the polymer limit, and for the

  11. Radiation from an electron beam in magnetized plasma: excitation of a whistler mode wave packet by interacting, higher-frequency, electrostatic-wave eigenmodes

    Science.gov (United States)

    Brenning, N.; Axnäs, I.; Koepke, M.; Raadu, M. A.; Tennfors, E.

    2017-12-01

    Infrequent, bursty, electromagnetic, whistler-mode wave packets, excited spontaneously in the laboratory by an electron beam from a hot cathode, appear transiently, each with a time duration τ around ∼1 μs. The wave packets have a center frequency f W that is broadly distributed in the range 7 MHz electrostatic (es) plasma oscillations at values of f hf, 200 MHz < f hf < 500 MHz, that are hypothesized to match eigenmode frequencies of an axially localized hf es field in a well-defined region attached to the cathode. Features of these es-eigenmodes that are studied include: the mode competition at times of transitions from one dominating es-eigenmode to another, the amplitude and spectral distribution of simultaneously occurring es-eigenmodes that do not lead to a transition, and the correlation of these features with the excitation of whistler mode waves. It is concluded that transient coupling of es-eigenmode pairs at f hf such that | {{{f}}}1,{{h}{{f}}}-{{{f}}}2,{{h}{{f}}}| = {f}{{W}}< {f}{{g}{{e}}} can explain both the transient lifetime and the frequency spectra of the whistler-mode wave packets (f W) as observed in lab. The generalization of the results to bursty whistler-mode excitation in space from electron beams, created on the high potential side of double layers, is discussed.

  12. Electron-impact excitation and recombination of molecular cations in edge fusion plasma: application to H2+and BeD+

    Science.gov (United States)

    Pop, Nicolina; Iacob, Felix; Mezei, Zsolt; Motapon, Ousmanou; Niyonzima, Sebastien; Schneider, Ioan

    2017-10-01

    Dissociative recombination, ro-vibrational excitation and dissociative excitation of molecular cations with electrons are major elementary process in the kinetics and in the energy balance of astrophysically-relevant ionized media (supernovae, interstellar molecular clouds, planetary ionospheres, early Universe), in edge fusion and in many other cold media of technological interest. For the fusion plasma edge, extensive cross sections and rate coefficients have been produced for reactions induced on HD+, H2+ and BeD+ using the Multichannel Quantum Defect Theory (MQDT). Our calculations resulted in good agreement with the CRYRING (Stockholm) and TSR (Heidelberg) magnetic storage ring results, and our approach is permanently improved in order to face the new generation of electrostatic storage rings, as CSR (Heidelberg) and DESIREE (Stockholm). Member of APS Reciprocal Society: European Physics Society.

  13. Electronic coupling between photo-excited stacked bases in DNA and RNA strands with emphasis on the bright states initially populated

    DEFF Research Database (Denmark)

    Nielsen (Baggesen), Lisbeth Munksgård; Hoffmann, Søren Vrønning; Nielsen, Steen Brøndsted

    2013-01-01

    In biology the interplay between multiple light-absorbers gives rise to complex quantum effects such as superposition states that are of extreme importance for life, both for harvesting solar energy and likely protecting nucleic acids from radiation damage. Still the characteristics of these states...... and their quantum dynamics are a much debated issue. While the electronic properties of single bases are fairly well understood, the situation for strands is complicated by the fact that stacked bases electronically couple when photoexcited. These newly arising states are denoted as exciton states and are simply...... linear combinations of localised wavefunctions that involve N - 1 ground-state bases and one base in its excited state (cf. the Frenkel exciton model). There is disagreement over the number of bases, N, that coherently couple, i.e., the spatial extent of the exciton, and how electronic deexcitation back...

  14. Spatial resolution and cathodoluminescence intensity dependence on acceleration voltage in electron beam excitation assisted optical microscopy using Y2O3:Eu3+ film.

    Science.gov (United States)

    Masuda, Yu; Kamiya, Masashi; Sugita, Atsushi; Inami, Wataru; Kawata, Yoshimasa; Kominami, Hiroko; Nakanishi, Yoichiro

    2017-11-01

    This study presents relationship between acceleration voltage and spatial resolution of electron-beam assisted (EXA) optical microscope. The nanometric illumination light sources of the present EXA microscope was red-emitting cathodoluminescence (CL) in the Y2O3:Eu3+ thin film excited by focused electron beam. Our experimental results demonstrated that the spatial resolutions of the EXA microscope were higher as the acceleration voltage was higher. We managed to make images of the scattered gold particles with approximately 90 nm-resolutions at the voltages higher than 20 kV. The dependence of the spatial resolution on the acceleration voltage was explained by the distribution of simulated electron scattering trajectories in the luminescent thin film. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Alkali-aggregate reactivity (AAR) facts book.

    Science.gov (United States)

    2013-03-01

    This document provides detailed information on alkali-aggregate reactivity (AAR). It primarily discusses alkali-silica reaction (ASR), covering the chemistry, symptoms, test methods, prevention, specifications, diagnosis and prognosis, and mitigation...

  16. Ab Initio Study of Chemical Reactions of Cold SrF and CaF Molecules with Alkali-Metal and Alkaline-Earth-Metal Atoms: The Implications for Sympathetic Cooling.

    Science.gov (United States)

    Kosicki, Maciej Bartosz; Kędziera, Dariusz; Żuchowski, Piotr Szymon

    2017-06-01

    We investigate the energetics of the atom exchange reaction in the SrF + alkali-metal atom and CaF + alkali-metal atom systems. Such reactions are possible only for collisions of SrF and CaF with the lithium atoms, while they are energetically forbidden for other alkali-metal atoms. Specifically, we focus on SrF interacting with Li, Rb, and Sr atoms and use ab initio methods to demonstrate that the SrF + Li and SrF + Sr reactions are barrierless. We present potential energy surfaces for the interaction of the SrF molecule with the Li, Rb, and Sr atoms in their energetically lowest-lying electronic spin states. The obtained potential energy surfaces are deep and exhibit profound interaction anisotropies. We predict that the collisions of SrF molecules in the rotational or Zeeman excited states most likely have a strong inelastic character. We discuss the prospects for the sympathetic cooling of SrF and CaF molecules using ultracold alkali-metal atoms.

  17. Compilation of electron collision excitation cross sections for neutral argon; Compilacion de resultados de secciones eficaces de excitacion para niveles del Argon neutro

    Energy Technology Data Exchange (ETDEWEB)

    Blanco, F.

    1993-07-01

    The present work presents a compilation and critical analysis of the available data on electron collision excitation cross sections for neutral Argon levels. This study includes: 1.- A detailed description in intermediate coupling for all the levels belonging the 20 configurations 3p5 ns (n=4to 12), np(n=4to8) and nd(n=3to8)of neutral Argon. 2.- Calculation of the electron collision excitation cross sections in Born and Born-Oppenheimer-Ochkur approximations for all the levels in the 14 configurations 3p5 ns (n=4 to 7), np (n=4 to 7) and nd (n=3 to 8). 3.- comparison and discussion of the compiled data. These are the experimental and theoretical values available from the literature, and those from this work. 4.- Analysis of the regularities and systematic behaviors in order to determine which values can be considered more reliable. It is show that the concept of one electron cross section results quite useful for this purpose. In some cases it has been possible to obtain in this way approximate analytical expressions interpolating the experimental data. 5.- All the experimental and theoretical values studied are graphically presented and compared. 6.- The last part of the work includes a listing of several general purpose programs for Atomic Physics calculations developed for this work. (Author) 35 refs.

  18. Quantum analysis in the transition process to excited state of an oxygen molecule induced by electron collisions; Denshi shototsu ni tomonau sanso bunshi ni okeru reiki jotai sen`i no ryoshironteki kaiseki

    Energy Technology Data Exchange (ETDEWEB)

    Ishimaru, K. [Gifu National College of Technology, Gifu (Japan); Okazaki, K. [Tokyo Inst. of Technology, Tokyo (Japan)

    1996-06-25

    For understanding of fundamental chemical reactions under a highly non equilibrium condition which is quite often used in plasma processing, the relevant atomic and molecular processes must be clarified. In this study, an analysis of the transition process to the excited state of an oxygen molecule induced by electron collisions in the oxygen plasma has been carried out. First, the electron density distribution in an oxygen molecule has been calculated using the extended Huckel molecular orbital method. Then, the electron potential energy distribution in the transition process to the excited state has been estimated. The electron behavior has been calculated using the estimated unidimensional electron potential energy distribution and unsteady quantum mechanics. As a result, the transition process to the excited state of an oxygen molecule induced by electron collisions and its conditions have been clarified qualitatively. 9 refs., 9 figs.

  19. Excited states 2

    CERN Document Server

    Lim, Edward C

    2013-01-01

    Excited States, Volume 2 is a collection of papers that deals with molecules in the excited states. The book describes the geometries of molecules in the excited electronic states. One paper describes the geometries of a diatomic molecule and of polyatomic molecules; it also discusses the determination of the many excited state geometries of molecules with two, three, or four atoms by techniques similar to diatomic spectroscopy. Another paper introduces an ordered theory related to excitons in pure and mixed molecular crystals. This paper also presents some experimental data such as those invo

  20. Process for recovering alkali metals and sulfur from alkali metal sulfides and polysulfides

    Science.gov (United States)

    Gordon, John Howard; Alvare, Javier

    2016-10-25

    Alkali metals and sulfur may be recovered from alkali monosulfide and polysulfides in an electrolytic process that utilizes an electrolytic cell having an alkali ion conductive membrane. An anolyte solution includes an alkali monosulfide, an alkali polysulfide, or a mixture thereof and a solvent that dissolves elemental sulfur. A catholyte includes molten alkali metal. Applying an electric current oxidizes sulfide and polysulfide in the anolyte compartment, causes alkali metal ions to pass through the alkali ion conductive membrane to the catholyte compartment, and reduces the alkali metal ions in the catholyte compartment. Liquid sulfur separates from the anolyte solution and may be recovered. The electrolytic cell is operated at a temperature where the formed alkali metal and sulfur are molten.

  1. DFT study of anthocyanidin and anthocyanin pigments for Dye-Sensitized Solar Cells: Electron injecting from the excited states and adsorption onto TiO2 (anatase) surface

    Science.gov (United States)

    Marcano, Emildo

    2017-06-01

    We explored, the absorption spectra, excited states and electronic injection parameters of anthocyanidin and anthocyanin pigments using the level of theory (TD)CAM-B3LYP/6-31+G(d,p). For the most isolated dyes, the distribution pattern of HOMO and LUMO spreads over the whole molecules, which lead an efficient electronic delocalization. The calculated light harvesting efficiencies (LHEs) are all near unity. Methoxy group in peonidin molecule lead the largest oscillator strength and LHE. The presence of water lead a higher spontaneous electronic inject process, with ΔGinject average of -1.14 eV. The ΔGinject order is peonidin indicating both, the strong interactions between the dyes and the anatase (TiO2) surface and stronger electronic coupling strengths of the anthocyanin-(TiO2)30 complex, which corresponded to higher observed η. The HOMO and LUMO shape showed the electrons delocalized predominantly on the anthocyanin structure while the LUMO + 1 shape is localized into the (TiO2)30 surface. Therefore, we expected a electronic injection from HOMO to LUMO + 1 in the anthocyanin-(TiO2)30 adsorption complex, after the light absorption.

  2. Excitation of THz hybrid modes in an elliptical dielectric rod waveguide with a cold collisionless unmagnetized plasma column by an annular electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Rahmani, Z., E-mail: z.rahmani@kashanu.ac.ir; Safari, S. [Department of Laser and Photonics, Faculty of Physics, University of Kashan, Kashan, Islamic Republic of Iran (Iran, Islamic Republic of); Heidari-Semiromi, E. [Department of Condense Matter, Faculty of Physics, University of Kashan, Kashan, Islamic Republic of Iran (Iran, Islamic Republic of)

    2016-06-15

    The dispersion relation of electromagnetic waves propagating in an elliptical plasma waveguide with a cold collisionless unmagnetized plasma column and a dielectric rod is studied analytically. The frequency spectrum of the hybrid waves and the growth rate for excitation of the waves by a thin annular relativistic elliptical electron beam (TAREEB) is obtained. The effects of relative permittivity constant of dielectric rod, geometrical dimensions, plasma frequency, accelerating voltage, and current density of TAREEB on the growth rate and frequency spectra of the waveguide will be investigated.

  3. Excitation of THz hybrid modes in an elliptical dielectric rod waveguide with a cold collisionless unmagnetized plasma column by an annular electron beam

    Science.gov (United States)

    Rahmani, Z.; Heidari-Semiromi, E.; Safari, S.

    2016-06-01

    The dispersion relation of electromagnetic waves propagating in an elliptical plasma waveguide with a cold collisionless unmagnetized plasma column and a dielectric rod is studied analytically. The frequency spectrum of the hybrid waves and the growth rate for excitation of the waves by a thin annular relativistic elliptical electron beam (TAREEB) is obtained. The effects of relative permittivity constant of dielectric rod, geometrical dimensions, plasma frequency, accelerating voltage, and current density of TAREEB on the growth rate and frequency spectra of the waveguide will be investigated.

  4. Electronic structure and excited-state properties of Co2TiSn and Co2ZrSn from ab initio calculations

    Directory of Open Access Journals (Sweden)

    L.V.Bekenov

    2005-01-01

    Full Text Available The electronic structure, magnetism as well as the excited-state properties such as the optical and x-ray magnetic circular dichroism (XMCD spectra of the Heusler alloys Co2TiSn and Co2ZrSn were investigated theoretically from first principles using the fully relativistic Dirac LMTO band structure method. The origin of the XMCD spectra at the Co L2,3 edges in the compounds is examined. Densities of valence states, orbital and spin magnetic moments as well as optical spectra are analyzed and discussed. The calculated results are compared with the available experimental data.

  5. Lattice parameter change due to electronic excitation in oxygen-deficient EuBa{sub 2}Cu{sub 3}O{sub y}

    Energy Technology Data Exchange (ETDEWEB)

    Ishikawa, N. E-mail: ishikawa@popsvr.tokai.jaeri.go.jp; Iwase, A.; Chimi, Y.; Michikami, O.; Wakana, H.; Hashimoto, T

    2002-05-01

    The films of EuBa{sub 2}Cu{sub 3}O{sub y} (EBCO) having different oxygen contents are irradiated with 125 MeV Br, 200 MeV I and 200 MeV Au, and their irradiation-induced change in c-axis lattice parameter is measured. Although the electrical resistivity of EBCO is drastically changed by varying oxygen content from y=7 to 6.1, almost the same slope of c-axis lattice parameter as a function of fluence is observed. This result shows that the electrical resistivity is not necessarily a dominant parameter that determines the electronic excitation effect.

  6. Label-free cellular structure imaging with 82 nm lateral resolution using an electron-beam excitation-assisted optical microscope.

    Science.gov (United States)

    Fukuta, Masahiro; Masuda, Yuriko; Inami, Wataru; Kawata, Yoshimasa

    2016-07-25

    We present label-free and high spatial-resolution imaging for specific cellular structures using an electron-beam excitation-assisted optical microscope (EXA microscope). Images of the actin filament and mitochondria of stained HeLa cells, obtained by fluorescence and EXA microscopy, were compared to identify cellular structures. Based on these results, we demonstrated the feasibility of identifying label-free cellular structures at a spatial resolution of 82 nm. Using numerical analysis, we calculated the imaging depth region and determined the spot size of a cathodoluminescent (CL) light source to be 83 nm at the membrane surface.

  7. LASER EMISSIONS FROM CO2 VIBRATIONAL TRANSITIONS IN A LOW TEMPERATURE SUPERSONIC FLOW EXCITED BY A PULSED ELECTRON BEAM STABILIZED DISCHARGE

    OpenAIRE

    Fontaine, B.; Forestier, B.; Gross, P.; Koudriavtsev, E.

    1980-01-01

    High power long pulse infrared laser emission has been achieved on CO2 molecule with the high density and very low temperature supersonic flow-electron beam-stabilized discharge excitation device developped at I.M.F.M. ([MATH] [MATH] 2 amagats, T [MATH] 70 - 150 K). Laser emission at [MATH] = 10.6 µ has been achieved for a resonant cavity set at the discharge location and also 3 cm downstream of the discharge location. With Ar/CO2, Ar/CO2/H2, He/CO2, and He/CO2/N2 mixtures, lasing energy and ...

  8. Spot profile analysis and lifetime mapping in ultrafast electron diffraction: Lattice excitation of self-organized Ge nanostructures on Si(001

    Directory of Open Access Journals (Sweden)

    T. Frigge

    2015-05-01

    Full Text Available Ultrafast high energy electron diffraction in reflection geometry is employed to study the structural dynamics of self-organized Germanium hut-, dome-, and relaxed clusters on Si(001 upon femtosecond laser excitation. Utilizing the difference in size and strain state the response of hut- and dome clusters can be distinguished by a transient spot profile analysis. Surface diffraction from {105}-type facets provide exclusive information on hut clusters. A pixel-by-pixel analysis of the dynamics of the entire diffraction pattern gives time constants of 40, 160, and 390 ps, which are assigned to the cooling time constants for hut-, dome-, and relaxed clusters.

  9. Quenching of electronically excited N2 molecules and Tb3+ /Eu3+ ions by polyatomic sulfur-containing gases upon triboluminescence of inorganic lanthanide salts.

    Science.gov (United States)

    Sharipov, G L; Tukhbatullin, A A; Bagautdinova, A R

    2017-08-01

    The triboluminescence of Eu2 (SO4 )3 ·8H2 O and Tb2 (SO4 )3 ·8H2 O crystals in an atmosphere of sulfur dioxide (SO2 ) or sulfur hexafluoride (SF6 ) was studied. Quenching of the gaseous (emitter N2 ) and solid-state (emitter Ln3+ ) components of the triboluminescence (TL) emission spectrum was seen when compared with the TL spectra of the crystals in air. One reason for the quenching is a reduction in the effective charge both on the crystal surface and in micro-cracks under an SO2 or SF6 atmosphere, leading to a decrease in the probability of electrical breakdown and a reduction in electric field strength responsible for the electroluminescence excitation of lanthanide ions in TL. In an SO2 atmosphere, there is an additional mode of quenching, as confirmed by quenching of the crystal photoluminescence (emitter Ln3+ ). It is supposed that this quenching is due to an exchange of energy on electronic excitation of the lanthanide ions to the vibrational sublevels of the SO2 molecules adsorbed on the crystal surface. Another additional channel of TL quenching originates from non-radiative transfer of excitation energy during collisions between the *N2 and SO2 molecules in the gaseous phase. Copyright © 2016 John Wiley & Sons, Ltd.

  10. UV and 532 nm Photo-Dissociation of 2-Nitrotoluene: Observation of Electronically-Excited NO; Emission from Carbon (I); N2-NO Energy Transfer; and Stabilization of 2-Nitrotoluene-Ar Clusters

    Science.gov (United States)

    Diez-y-Riega, H.; Eilers, H.

    2012-07-01

    2-nitrotoluene is a taggant used in explosive compounds and also often used as a simulant for nitro-based high explosives. Various spectroscopic techniques focus on the detection of vibrationally excited NO as an indicator for the presence of explosives. We report on the photo-dissociation of 2-nitrotoluene using UV and 532 nm wavelengths. We not only observe vibrationally excited NO in its electronic ground state, but also vibrationally excited NO in its electronic excited state. The photo-dissociation of 2-nitrotoluene leads to the formation of atomic carbon and its emission, overlapping the NO emission, is observed. Energy transfer from laser-excited nitrogen to NO leads to NO emission with long lifetimes. Argon atoms stabilize 2-nitrotoluene molecules and delay their photo-dissociation.

  11. Thymine dimer repair by electron transfer from photo-excited 2',3',5'-tri-O-acetyl-8-oxo-7,8-dihydroguanosine or 2',3',5'-tri-O-acetyl-ribosyluric acid - a theoretical study

    Science.gov (United States)

    Marchaj, Marzena; Sieradzan, Iwona; Anusiewicz, Iwona; Skurski, Piotr; Simons, Jack

    2013-07-01

    Electronic structure calculations are combined with published experimental data from another laboratory to interpret trends in the rates of thymine dimer repair induced by photo-exciting the title molecules or their deprotonated derivatives. Opening of the thymine dimer's cyclobutane ring is believed to be initiated by electron transfer from the photo-excited molecule and to then pass over thermally accessible energy barriers. Therefore, the repair rates are determined by rates of accessing activation barriers connecting the photo-excited state to the electron-transferred state. These barriers are shown to depend on the electronic excitation energy and electron-binding energy of the donor and the electron affinity of the thymine dimer acceptor. For neutral donors, the barriers also depend on the distance between the donor and the thymine dimer through a screened Coulomb interaction between the donor cation and acceptor anion. For the deprotonated (anionic) donors, this Coulomb-derived distance dependence is absent. For both neutral and anionic donors, the range for electron transfer is spatially limited by the strength of the electronic couplings. The model put forth here rationalizes why anionic donors can be expected to perform better than neutrals and offers a framework for designing electron transfer agents optimal for a given electron acceptor.

  12. Mixed alkali effect on the spectroscopic properties of alkali-alkaline earth oxide borate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Srinivas, G., E-mail: srinu123g@gmail.com; Ramesh, B.; Shareefuddin, Md.; Chary, M. N.; Sayanna, R. [Department of Physics, Osmania University, Hyderabad, Telangana, India. (India)

    2016-05-06

    The mixed alkali and alkaline earth oxide borate glass with the composition xK{sub 2}O - (25-x) Li{sub 2}O-12.5BaO-12.5MgO-50B{sub 2}O{sub 3} (x = 0, 5, 10, 15, 20 and 25mol %) and doped with 1mol% CuO were prepared by the melt quenching technique. From the optical absorption spectra the optical band gap, electronic polarizability(α{sub 0}2-), interaction parameter (A), theoretical and experimental optical basicity (Λ) values were evaluated. From the Electron Paramagnetic Resonance (EPR) spectral data the number of spins (N) and susceptibility (χ) were evaluated. The values of (α{sub 0}2-), and (Λ) increases with increasing of K{sub 2}O content and electronic polarizability and interaction parameter show opposite behaviuor which may be due to the creation of non-bridging oxygens and expansion of borate network. The reciprocal of susceptibility (1/χ) and spin concentration (N) as a function of K{sub 2}O content, varied nonlinearly which may be due to creation of non-bridging oxygens in the present glass system. This may be attributed to mixed alkali effect (MAE).

  13. Controlling electron and energy transfer paths by selective excitation in a zinc porphyrin-BODIPY-C60 multi-modular triad.

    Science.gov (United States)

    Obondi, Christopher O; Lim, Gary N; Martinez, Priscilla; Swamy, Varghese; D'Souza, Francis

    2017-11-23

    A multi-modular donor-acceptor triad composed of zinc porphyrin, BF2-chelated dipyrromethene (BODIPY), and C60 was newly synthesized, with the BODIPY entity at the central position. Using absorbance and emission spectral, electrochemical redox, and computational optimization results, energy level diagrams for the ZnP-BODIPY dyad and ZnP-BODIPY-C60 triad were constructed to envision the different photochemical events upon selective excitation of the BODIPY and ZnP entities. By transient absorption spectral studies covering a wide femtosecond-to-millisecond time scale, evidence for the different photochemical events and their kinetic information was secured. Efficient singlet-singlet energy transfer from 1BODIPY* to ZnP with a rate constant kENT = 1.7 × 1010 s-1 in toluene was observed in the case of the ZnP-BODIPY dyad. Interestingly, in the case of the ZnP-BODIPY-C60 triad, the selective excitation of ZnP resulted in electron transfer leading to the formation of the ZnP˙+-BODIPY-C60˙- charge-separated state. Owing to the distal separation of the radical cation and radical anion species (edge-to-edge distance of 18.7 Å), the radical ion-pair persisted for microseconds. By contrast, the selective excitation of BODIPY resulted in an ultrafast energy transfer to yield ZnP-BODIPY-1C60* as the major product. The 1C60* populated the low-lying 3C60* via intersystem crossing prior to returning to the ground state. The present study successfully demonstrates the importance of supramolecular geometry and selection of excitation wavelength in regulating the different photoprocesses.

  14. Electronic Excitations in Push-Pull Oligomers and Their Complexes with Fullerene from Many-Body Green's Functions Theory with Polarizable Embedding.

    Science.gov (United States)

    Baumeier, Björn; Rohlfing, Michael; Andrienko, Denis

    2014-08-12

    We present a comparative study of excited states in push-pull oligomers of PCPDTBT and PSBTBT and prototypical complexes with a C60 acceptor using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. We analyze excitations in oligomers up to a length of 5 nm and find that for both materials the absorption energy practically saturates for structures larger than two repeat units due to the localized nature of the excitation. In the bimolecular complexes with C60, the transition from Frenkel to charge transfer excitons is generally exothermic and strongly influenced by the acceptor's position and orientation. The high CT binding energy of the order of 2 eV results from the lack of an explicit molecular environment. External polarization effects are then modeled in a GW-BSE based QM/MM approach by embedding the donor-acceptor complex into a polarizable lattice. The lowest charge transfer exciton is energetically stabilized by about 0.5 eV, while its binding energy is reduced to about 0.3 eV. We also identify a globally unbound charge transfer state with a more delocalized hole at higher energy while still within the absorption spectrum, which opens another potential pathway for charge separation. For both PCPDTBT and PSBTBT, the energetics are largely similar with respect to absorption and the driving force to form intermediate charge transfer excitations for free charge generation. These results support that the higher power conversion efficiency observed for solar cells using PSBTBT as donor material is a result of molecular packing rather than of the electronic structure of the polymer.

  15. Electronic excitation and ionisation of 1-azabicyclo[2.2.2]octane (ABCO): evidence for a twisted structure from experiment and theory

    Energy Technology Data Exchange (ETDEWEB)

    Belcher, David E. [Department of Chemistry, University of York, Heslington, York YO105DD (United Kingdom); MacMahon, Ewan C. [Department of Chemistry, University of York, Heslington, York YO105DD (United Kingdom); Cockett, Martin C.R. [Department of Chemistry, University of York, Heslington, York YO105DD (United Kingdom)]. E-mail: mcrc1@york.ac.uk

    2005-03-01

    The first excited neutral and ground cationic states of 1-azabicyclo[2.2.2]octane (ABCO) have been studied using a combination of (1 + 1') REMPI and ZEKE spectroscopy, supported by ab initio molecular orbital calculations. In common with the related tertiary alkyl amines, analysis of both REMPI and ZEKE spectra indicate that the overriding impulse upon electronic excitation and ionisation is for a flattening of the nitrogen end of the molecule, albeit hindered by the cage. In addition, the activity of the torsion mode (19) in both REMPI and ZEKE spectra suggests geometry changes along the torsion coordinate between the three electronic states sampled in these experiments. Ab initio molecular orbital calculations conducted at the MP2/cc-pVDZ level of theory yield minimum energy geometries with CNCC dihedral angles of 6.011 deg. and 7.86 deg. for the S{sub 0} and D{sub 0} states, respectively, which indicates that the torsion coordinate is described by a double minimum potential. However, the degree of perturbation to the vibrational eigenvalues suggests that the zero point level lies a few wavenumbers above a small barrier and that ABCO is pseudo-twisted with a vibrationally averaged C{sub 3v} symmetry.

  16. Synergy effects of electric and magnetic fields on locally excited-state fluorescence of photoinduced electron transfer systems in a polymer film.

    Science.gov (United States)

    Awasthi, Kamlesh; Iimori, Toshifumi; Ohta, Nobuhiro

    2009-10-08

    Photoluminescence of electron donor-acceptor pairs that show photoinduced electron transfer (PIET) has been measured in a polymer film under simultaneous application of electric field and magnetic field. Fluorescence emitted from the locally excited state (LE fluorescence) of 9-methylanthracene (MAnt) and pyrene (Py) is quenched by an electric field in a mixture of 1,3-dicyanobenzene (DCB) with MAnt or Py, indicating that PIET from the excited state of MAnt or Py to DCB is enhanced by an electric field. Simultaneous application of electric and magnetic fields enhances the reverse process from the radical-ion pair produced by PIET to the LE fluorescent state of MAnt or Py. As a result, the electric-field-induced quenching of the LE fluorescence is reduced by application of the magnetic fields. Thus, the synergy effect of electric and magnetic fields is observed on the LE fluorescence of MAnt or Py. Exciplex fluorescence spectra resulting from PIET can be obtained by analyzing the field effects on photoluminescence spectra, even when the exciplex fluorescence is too weak to be determined from the steady-state or time-resolved photoluminescence spectra at zero field.

  17. Electron spin resonance study of electron localization and dynamics in metal-molten salt solutions: comparison of M-MX and Ln-LnX sub 3 melts (M alkali metal, Ln = rare earth metal, X = halogen)

    CERN Document Server

    Terakado, O; Freyland, W

    2003-01-01

    We have studied the electron spin resonance (ESR) spectra in liquid K-KCl and M-(NaCl/KCl) sub e sub u sub t mixtures at different concentrations in salt-rich melts approaching the metal-nonmetal transition region. In both systems F-centre-like characteristics are found. Strongly exchange narrowed signals clearly indicate that fast electron exchange occurs on the picosecond timescale. In contrast, the ESR spectra of a (NdCl sub 2)(NdCl sub 3)-(LiCl/KCl) sub e sub u sub t melt are characterized by a large line width of the order of 10 sup 2 mT which decreases with increasing temperature. In this case, the g-factor and correlation time are consistent with the model of intervalence charge transfer, which is supported by recent conductivity and optical measurements. The different transport mechanisms will be discussed.

  18. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.

    Science.gov (United States)

    Koch, Denise M; Peslherbe, Gilles H

    2008-01-17

    Sodium iodide has long been a paradigm for ionic and covalent curve crossing and ultrafast nonadiabatic dynamics, and our interest lies in the influence of solvation on this process. The NaI(H2O)n photodissociation dynamics are simulated with the molecular dynamics with quantum transitions method. A quantum mechanics/molecular mechanics (QM/MM) description is adopted for the NaI(H2O)n electronic states, in which a semiempirical valence bond approach is used to describe the NaI electronic structure, and a polarizable optimized potential for cluster simulations model is used to describe solute-solvent and solvent-solvent interactions. In contrast to previous work with a nonpolarizable MM model [Koch et al., J. Phys. Chem. A, 2006, 110, 1438], this approach predicts that the NaI ionic ground- to covalent first-excited-state Franck-Condon energy gaps reach a plateau by cluster size 16, in relatively good agreement with experiment and electronic structure calculations; this allows us to safely extend our previous simulations to larger cluster sizes, i.e., n > 4. The simulations suggest that the disappearance of the two-photon ionization probe signals observed in femtosecond pump-probe experiments of NaI(H2O)n, n >/= 4, is due to the shift of the NaI curve-crossing region toward larger NaI internuclear separations because of solvent stabilization of the NaI ionic state. Further, the latter causes the adiabatic ground and excited states to acquire pure ionic and covalent character, respectively, by cluster 8, resulting in NaI ionic ground-state recombination or dissociation. To make a connection with electron transfer in solution, free energy curves have been generated as a function of a solvent coordinate similar to that of solution theory. Inspection of the free energy curves together with the results of excited-state simulations reveal that the electron-transfer process in clusters is not governed by the collective motion of the solvent molecules, as in solution, but

  19. a. Structural Perturbations of the Electronic Excited States of Zinc Complexes. B. Construction of a Thermal Modulation Emission Apparatus.

    Science.gov (United States)

    Jordan, Kevin James

    Zinc(II) complexes containing both 2,9-dimethyl -1,10,-phenanthroline and substituted benzenethiol ligands were found to crystallize in different phases. Subtle changes in emission lifetimes and bandshapes recorded over periods of months from the same batch were manifestations of slow interphase conversions. Heating the crystals to near their melting points generated the unique high temperature phases. Two phases of the benzenethiol complex were characterized by x-ray crystallography. The 2500 cm^ {-1} energy difference between the peak of the 77 K emission from the ligand-ligand charge-transfer (LLCT) transition in the two phases was considered to arise from the sensitivities of the donor orbitals to rotation of the benzene rings about the sulfur-carbon bonds. The energy of the ^3pipi^ * emission from the nitrogen heterocycle was found to be insensitive both to complexation with Zn(II) and to the presence of the LLCT transitions. The intensity decrease of the ^3pipi^ * phosphorescence in alcoholic glasses with UV exposure was related to the generation of free radicals. Multiple LLCT lifetimes and emission bands with the longer-lived components at higher energies were found in the rigid glasses. LLCT emissions from an analogous dithiol complex revealed similar characteristics. Also the relative intensities of the LLCT components were independent of excitation wavelength. These results indicated that the multiple emissions were not attributable to multiple geometrical conformations. Thermally -modulated emission (TME) spectra were obtained from compounds dispersed in rigid glasses. For bis(cis-1,2-bis(diphenylphosphino)ethylene)Rh(I) perchlorate the maximum temperature excursion was 3.5 and 4.5 K for the resistive and infra-red absorption heating methods respectively. The TME spectrum of crystalline (Cr(urea)_6) Cl_3 .3H_2O demonstrated the technique's advantages for the vibronic analysis of emissions from near-degenerate excited states. The negative signal of the

  20. Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

    Science.gov (United States)

    Belyaev, Andrey K.; Lepetit, Bruno; Gadéa, Florent Xavier

    2014-12-01

    Inelastic cross sections for the excitation, deexcitation, ion-pair formation, and mutual neutralization processes in cesium-hydrogen collisions Cs (6 s ,6 p ,5 d ,7 s )+H and Cs ++H- are calculated by means of the recently proposed branching-probability-current method and the recently calculated accurate ab initio adiabatic potential energies. Scattering calculations are performed in the low-energy range from 0.01 eV to 1 keV. It is shown that among the endothermic processes, the highest values of the partial cross sections correspond to the ion-pair formation processes with the maximum values up to 23 Å2 . Among the exothermic processes in the low-energy range, the largest partial cross section corresponds to the mutual neutralization process into the Cs (5 d )+H final state.

  1. Electronic states of thiophene/phenylene co-oligomers: Extreme-ultra violet excited photoelectron spectroscopy observations and density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kawaguchi, Yoshizo [Research Institute for Innovation in Sustainable Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8565 (Japan); Electronics and Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Sasaki, Fumio; Mochizuki, Hiroyuki [Electronics and Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Ishitsuka, Tomoaki; Tomie, Toshihisa [Research Institute of Instrumentation Frontier, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Ootsuka, Teruhisa [Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Watanabe, Shuji [Graduate School of Science and Engineering, Yamagata University, 1-4-12, Kojirakawa, Yamagata 990-8560 (Japan); Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Shimoi, Yukihiro [Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Yamao, Takeshi; Hotta, Shu [Department of Macromolecular Science and Engineering, Graduate School of Science and Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585 (Japan)

    2013-02-28

    We have investigated electronic states in the valence electron bands for the thin films of three thiophene/phenylene co-oligomer (TPCO) compounds, 2,5-bis(4-biphenylyl)thiophene (BP1T), 1,4-bis(5-phenylthiophen-2-yl)benzene (AC5), and 1,4-bis{l_brace}5-[4-(trifluoromethyl)phenyl]thiophen-2-yl{r_brace}benzene (AC5-CF{sub 3}), by using extreme-UV excited photoelectron spectroscopy (EUPS). By comparing both EUPS spectra and secondary electron spectra between AC5 and AC5-CF{sub 3}, we confirm that CF{sub 3} substitution to AC5 deepens valence states by 2 eV, and increases the ionization energy by 3 eV. From the cut-off positions of secondary electron spectra, the work functions of AC5, AC5-CF{sub 3}, and BP1T are evaluated to be 3.8 eV, 4.8 eV, and 4.0 eV, respectively. We calculate molecular orbital (MO) energy levels by the density functional theory and compare results of calculations with those of experiments. Densities of states obtained by broadening MO levels well explain the overall features of experimental EUPS spectra of three TPCOs.

  2. Resonantly excited betatron hard X-Rays from Ionization Injected Electron Beam in a Laser Plasma Accelerator

    CERN Document Server

    Huang, K; Li, Y F; Li, D Z; Tao, M Z; Mirzaie, M; Ma, Y; Zhao, J R; Li, M H; Chen, M; Hafz, N; Sokollik, T; Sheng, Z M; Zhang, J

    2015-01-01

    A new scheme for bright hard x-ray emission from laser wakefield electron accelerator is reported, where pure nitrogen gas is adopted. Intense Betatron x-ray beams are generated from ionization injected K-shell electrons of nitrogen into the accelerating wave bucket. The x-ray radiation shows synchrotron-like spectrum with total photon yield 8$\\times$10$^8$/shot and $10^8$ over 110keV. In particular, the betatron hard x-ray photon yield is 10 times higher compared to the case of helium gas under the same laser parameters. Particle-in-cell simulation suggests that the enhancement of the x-ray yield results from ionization injection, which enables the electrons to be quickly accelerated to the driving laser region for subsequent betatron resonance. Employing the present scheme,the single stage nitrogen gas target could be used to generate stable high brightness betatron hard x-ray beams.

  3. Excitation and charge transfer in He/sup +/ + H collisions. A molecular approach including two-electron translation factors

    Energy Technology Data Exchange (ETDEWEB)

    Errea, L.F.; Mendez, L.; Riera, A.

    1983-06-01

    In a previous paper we have pointed out that the common-translation-factor (CTF) method is the only one which, at present, and within the framework of the molecular model of atomic collisions, can be shown to be both convergent and computationally fast, even for many-electron systems. In this Communication we check that this second statement is correct, presenting, for the first time, a molecular calculation involving two-electron translation factors, for He/sup +/ + H collisions. A careful study of the sensitivity of the calculated cross sections to the choice of the CTF is performed, and conclusions on that sensitivity are drawn, for several types of processes.

  4. An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.

    Science.gov (United States)

    Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander

    2015-09-28

    We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

  5. Development and testing of on-line analytical instrumentation for alkali and heavy metal release in pressurised conversion processes

    Energy Technology Data Exchange (ETDEWEB)

    Hernberg, R.; Haeyrinen, V.; Oikari, R. [Tampere Univ. of Technology (Finland)

    1997-10-01

    The purpose of the project is to demonstrate in industrial conditions and further develop the continuous alkali measurement method plasma excited alkali resonance line spectroscopy (PEARLS) developed at Tampere University of Technology (TUT). The demonstration takes place in joint measuring campaigns, where two other continuous alkali measurement methods, ELIF and surface ionisation, are being simultaneously demonstrated. A modification of PEARLS will also be developed for the continuous measurement of heavy metal concentrations. A market study of continuous measuring techniques for alkali and heavy metals is further part of the project. The method will be demonstrated in two pressurised fluidised bed combustion facilities. One of these is the 10 MW PCFB of Foster Wheeler Energia Oy in Karhula. The second one is yet to be decided. The first measuring campaign is scheduled for the spring of 1997 in Karhula. In 1996 the group at TUT participated in the performance of a market study regarding continuous measuring techniques for alkali and heavy metal concentrations. A draft report was submitted to and approved by the EC. Development work on PEARLS in 1996 has centered around the construction of a calibration device for alkali measurements. The device can be used by all three measuring techniques in the project to check readings against a known alkali concentration at controlled and known conditions. In 1996 PEARLS was applied for alkali measurement at several pressurised combustion installations of laboratory and industrial pilot scale

  6. Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Lingerfelt, David B.; Lestrange, Patrick J.; Radler, Joseph J.; Brown-Xu, Samantha E.; Kim, Pyosang; Castellano, Felix N.; Chen, Lin X.; Li, Xiaosong

    2017-02-24

    Materials and molecular systems exhibiting long-lived electronic coherence can facilitate coherent transport, opening the door to efficient charge and energy transport beyond traditional methods. Recently, signatures of a possible coherent, recurrent electronic motion were identified in femtosecond pump-probe spectroscopy experiments on a binuclear platinum complex, where a persistent periodic beating in the transient absorption signal’s anisotropy was observed. In this study, we investigate the excitonic dynamics that underlie the suspected electronic coherence for a series of binuclear platinum complexes exhibiting a range of interplatinum distances. Results suggest that the long-lived coherence can only result when competitive electronic couplings are in balance. At longer Pt-Pt distances, the electronic couplings between the two halves of the binuclear system weaken, and exciton localization and recombination is favored on short time scales. For short Pt-Pt distances, electronic couplings between the states in the coherent superposition are stronger than the coupling with other excitonic states, leading to long-lived coherence.

  7. Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers.

    Science.gov (United States)

    Lingerfelt, David B; Lestrange, Patrick J; Radler, Joseph J; Brown-Xu, Samantha E; Kim, Pyosang; Castellano, Felix N; Chen, Lin X; Li, Xiaosong

    2017-03-09

    Materials and molecular systems exhibiting long-lived electronic coherence can facilitate coherent transport, opening the door to efficient charge and energy transport beyond traditional methods. Recently, signatures of a possible coherent, recurrent electronic motion were identified in femtosecond pump-probe spectroscopy experiments on a binuclear platinum complex, where a persistent periodic beating in the transient absorption signal's anisotropy was observed. In this study, we investigate the excitonic dynamics that underlie the suspected electronic coherence for a series of binuclear platinum complexes exhibiting a range of interplatinum distances. Results suggest that the long-lived coherence can only result when competitive electronic couplings are in balance. At longer Pt-Pt distances, the electronic couplings between the two halves of the binuclear system weaken, and exciton localization and recombination is favored on short time scales. For short Pt-Pt distances, electronic couplings between the states