WorldWideScience

Sample records for excited electron spectra

  1. Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy

    Science.gov (United States)

    von Cosel, Jan; Cerezo, Javier; Kern-Michler, Daniela; Neumann, Carsten; van Wilderen, Luuk J. G. W.; Bredenbeck, Jens; Santoro, Fabrizio; Burghardt, Irene

    2017-10-01

    Vibrationally resolved electronic absorption spectra including the effect of vibrational pre-excitation are computed in order to interpret and predict vibronic transitions that are probed in the Vibrationally Promoted Electronic Resonance (VIPER) experiment [L. J. G. W. van Wilderen et al., Angew. Chem., Int. Ed. 53, 2667 (2014)]. To this end, we employ time-independent and time-dependent methods based on the evaluation of Franck-Condon overlap integrals and Fourier transformation of time-domain wavepacket autocorrelation functions, respectively. The time-independent approach uses a generalized version of the FCclasses method [F. Santoro et al., J. Chem. Phys. 126, 084509 (2007)]. In the time-dependent approach, autocorrelation functions are obtained by wavepacket propagation and by the evaluation of analytic expressions, within the harmonic approximation including Duschinsky rotation effects. For several medium-sized polyatomic systems, it is shown that selective pre-excitation of particular vibrational modes leads to a redshift of the low-frequency edge of the electronic absorption spectrum, which is a prerequisite for the VIPER experiment. This effect is typically most pronounced upon excitation of modes that are significantly displaced during the electronic transition, such as ring distortion modes within an aromatic π-system. Theoretical predictions as to which modes show the strongest VIPER effect are found to be in excellent agreement with experiment.

  2. Electronic excitation in XPS spectra of argon and potassium implanted in aluminium

    International Nuclear Information System (INIS)

    Abbate, M.

    1988-01-01

    XPS (X-ray photoemission spectroscopy) spectra were obtained for argon and potassium implanted in aluminium to study the plasmons excitation which are produced during photoemission. It was found that in these systems it was produced more intrinsic plasmons than extrinsic. (A.C.A.S.) [pt

  3. Visible to Near Infrared Emission Spectra of Electron-Excited H2

    Science.gov (United States)

    Aguilar, A.; James, G. K.; Ajello, J. M.; Abgrall, H.; Roueff, E.

    2006-01-01

    The electron-impact induced fluorescence spectrum of H2 at 100 eV from 700 nm to 950 nm at a spectral resolution of between 0.2 nm to 0.3 nm has been measured. The laboratory spectrum has been compared with our theoretical simulated spectrum obtained by calculating the lines emission cross sections from the upper states of g symmetry (EF, GK, HH, P, O ; I, R, J, S ) towards the states of u symmetry (B, C, B', D) of H2. The nine above Born-Openheimer g-upper states have been coupled together as well as the four above Born-Openheimer u-lower states. The comparison seems adequate with few minor discrepancies.

  4. Electronic structure, spectra, and nature of electronically excited states of the bifluorophores stilbene-CH2-coumarine and phenyl-CH2-coumarine

    Science.gov (United States)

    Sokolova, I. V.; Vasil'Eva, N. Yu.; Vylegzhanina, Ya. O.; Maier, G. V.

    1993-09-01

    Quantum-chemical calculations of trans-stilbene and benzene molecules as well as molecules of bifluorophores based on them — trans-stilbene-CH2-coumarine 120 and phenyl-CH2-coumarine — were performed by the INDO/S method. The form of the molecular orbitals, the distribution of the electron density in the ground and excited states, the spectra and nature of the electronically states of bifluorophore molecules were established in relation to the energy donor and acceptor molecules. Three conformations of the bifluorophore molecules were studied (planar, “edge,” “wing”). It was discovered that the energy and type of the molecular orbitals of the bifluorophores are independent of the relative orientation of the donor and acceptor subsystems. It is shown that the mixed character of the three lowest electronically excited states, participating in the formation of the spectrum, of the bifluorophores gives rise to quite appreciable overlapping of their electronic wave functions and, therefore, ensures that the internal-conversion processes are efficient.

  5. Comparative analysis of the vibrational structure of the absorption spectra of acrolein in the excited ( S 1) electronic state

    Science.gov (United States)

    Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

    2012-04-01

    The assignments of absorption bands of the vibrational structure of the UV spectrum are compared with the assignments of bands obtained by the CRDS method in a supersonic jet from the time of laser radiation damping for the trans isomer of acrolein in the excited ( S 1) electronic state. The ν00 trans = 25861 cm-1 values and fundamental frequencies, including torsional vibration frequency, obtained by the two methods were found to coincide in the excited electronic state ( S 1) for this isomer. The assignments of several absorption bands of the vibrational structure of the spectrum obtained by the CRDS method were changed. Changes in the assignment of (0-v') transition bands of the torsional vibration of the trans isomer in the Deslandres table from the ν00 trans trans origin allowed the table to be extended to high quantum numbers v'. The torsional vibration frequencies up to v' = 5 were found to be close to the frequencies found by analyzing the vibrational structure of the UV spectrum and calculated quantum-mechanically. The coincidence of the barrier to internal rotation (the cis-trans transition) in the one-dimensional model with that calculated quantum-mechanically using the two-dimensional model corresponds to a planar structure of the acrolein molecule in the excited ( S 1) electronic state.

  6. S1←S0 vibronic spectra and structure of cyclopropanecarboxaldehyde molecule in the S1 lowest excited singlet electronic state

    International Nuclear Information System (INIS)

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

    2016-01-01

    The S 1 ←S 0 vibronic spectra of gas-phase absorption at room temperature and fluorescence excitation of jet-cooled cyclopropanecarboxaldehyde (CPCA, c-C 3 H 5 CHO)were obtained and analyzed. In addition, the quantum chemical calculation (CASPT2/cc-pVTZ)was carried out for CPCA in the ground (S 0 ) and lowest excited singlet (S 1 ) electronic states. As a result, it was proved that the S 1 ←S 0 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 S 1 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(S 1 )←syn(S 0 ) 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. - Highlights: • S 1 ←S 0 vibronic gas-phase absorption spectrum of cyclopropanecarboxaldehyde (CPCA). • S 1 ←S 0 fluorescence excitation spectrum of CPCA. • Ab initio calculation for CPCA in S 0 and S 1 electronic states. • Structural changes of the CPCA at S 1 ←S 0 electronic excitation.

  7. 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.

  8. Excited S 1 state dipole moments of nitrobenzene and p-nitroaniline from thermochromic effect on electronic absorption spectra

    Science.gov (United States)

    Kawski, A.; Kukliński, B.; Bojarski, P.

    2006-11-01

    The effect of temperature on the absorption spectra of nitrobenzene (NB) and p-nitroaniline (NA) in 1,2-dichloroethane was studied for temperature ranging from 295 K to 378 K and from 296 K to 408 K, respectively. With temperature increase the absorption bands of both compounds are blue shifted, which is caused by the decrease of permittivity ɛ and refractive index n. From the band shifts and by using the Bilot and Kawski theory [ L. Bilot, A. Kawski, Z. Naturforsch. 17a (1962) 621] the dipole moments in the excited singlet state μe = 6.59 D of NB and μe = 13.35 D of NA were determined. The influence of polarizability α, the Onsager cavity radius a and dipole moment in the ground state μg on the determined values of μe are discussed. A comparison of the obtained μe values with those of other authors is given. In the case of p-NA a strong intramolecular charge transfer (ICT) was confirmed.

  9. Autoionization dynamics of excited collision systems: Angular dependence of the electron and ion energy spectra for He*(23S)+H

    International Nuclear Information System (INIS)

    Merz, A.; Ruf, M.; Hotop, H.

    1992-01-01

    We present the first angle-dependent energy spectra for the basic autoionization process He * (2 3 S)+H(1 2 S) leading to Penning ionization (→He+H + +e - ; PI) and associative ionization [→HeH + (v + ,J + )+e - ; AI]. Our results include electron energy spectra for both reaction channels and the H + -ion energy spectra for PI. The variation of the electron spectra with angle demonstrates the presence of substantial contributions from non-s-type electron partial waves, with the angle-dependent electron signals due to AI yielding clear information on the internal electron angular distribution of the autoionizing quasimolecule

  10. In-out asymmetry of surface excitations in reflection-electron-energy-loss spectra of polycrystalline Al

    Czech Academy of Sciences Publication Activity Database

    Salvat-Pujol, F.; Werner, W. S. M.; Novák, M.; Jiříček, Petr; Zemek, Josef

    2014-01-01

    Roč. 89, č. 20 (2014), "205435-1"-"205435-7" ISSN 1098-0121 Grant - others:AV ČR(CZ) M100101202 Institutional support: RVO:68378271 Keywords : surface excitation * in-out asymmetry * REELS * Al Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  11. Electronic excitation and Auger spectroscopy of hexamethyldissilane

    International Nuclear Information System (INIS)

    Souza, G.G.B. de; Azevedo e Souza, A.C. de; Martins, R.J.; Lucas, C.A.

    1988-01-01

    In this work, it is presented an spectroscopic study of Si 2 (CH 3 ) 6 which presents interesting characteristics in the Si - Si bond. Electron energy loss technique was used in the energy range of 500 - 200 eV for the electron beam. Electronic excitation spectra were obtained for the energy loss range from 5 to 30 eV, and also Auger spectra. (A.C.A.S.) [pt

  12. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

    Science.gov (United States)

    2016-06-03

    of Arsenic-Water Complexes Using Density Functional Theory June 3, 2016 Approved for public release; distribution is unlimited. L. Huang S.g... Density Functional Theory L. Huang, S.G. Lambrakos, A. Shabaev,1 and L. Massa2 Naval Research Laboratory, Code 6394 4555 Overlook Avenue, SW...absorption spectra for As-H2O complexes using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). DFT and TD-DFT can

  13. Dynamical analysis of highly excited molecular spectra

    Energy Technology Data Exchange (ETDEWEB)

    Kellman, M.E. [Univ. of Oregon, Eugene (United States)

    1993-12-01

    The goal of this program is new methods for analysis of spectra and dynamics of highly excited vibrational states of molecules. In these systems, strong mode coupling and anharmonicity give rise to complicated classical dynamics, and make the simple normal modes analysis unsatisfactory. New methods of spectral analysis, pattern recognition, and assignment are sought using techniques of nonlinear dynamics including bifurcation theory, phase space classification, and quantization of phase space structures. The emphasis is chaotic systems and systems with many degrees of freedom.

  14. Hydrogen Bonding in the Electronic Excited State

    Science.gov (United States)

    Zhao, Guang-Jiu; Han, Ke-Li; DICP1101 Group Team

    2013-03-01

    Here, I will give a talk on our recent advances in electronic excited-state hydrogen-bonding dynamics and the significant role of excited-state hydrogen bonding on internal conversion (IC), electronic spectral shifts (ESS), photoinduced electron transfer (PET), fluorescence quenching (FQ), intramolecular charge transfer (ICT), and metal-to-ligand charge transfer (MLCT). The combination of various spectroscopic experiments with theoretical calculations has led to tremendous progress in excited-state hydrogen-bonding research. We first demonstrated that intermolecular hydrogen bond in excited state can be greatly strengthened or weakened for many chromophores. We have also clarified that intermolecular hydrogen-bond strengthening and weakening correspond to red-shifts and blue-shifts, respectively, in the electronic spectra. Moreover, radiationless deactivations (via IC, PET, ICT, MLCT, and so on) can be dramatically influenced by excited-state hydrogen bonding. GJZ and KLH thank the NSFC (Nos: 20903094 and 20833008) for financial support.

  15. Electron spectra obtained by photon bombadment

    International Nuclear Information System (INIS)

    Tran Minh Duc

    1981-01-01

    The physical factors modifying the kinetic energy of electrons emitted from a surface by photon irradiation are discussed, mamely: photoemission excitation mechanism and Auger emission, effects of the neutral initial state, of chemical displacements, of ionized final state, of relaxation energy. Spectra structure, spin multiplets energy loss peaks are also explained [fr

  16. Ab Initio Potential Energy Surfaces for Both the Ground (X̃1A′ and Excited (A∼1A′′ Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

    Directory of Open Access Journals (Sweden)

    Anyang Li

    2012-01-01

    Full Text Available Ab initio potential energy surfaces for the ground (X̃1A′ and excited (A˜A′′1 electronic states of HSiBr were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multireference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. The calculated vibrational energy levels of HSiBr and DSiBr of the ground and excited electronic states are in excellent agreement with the available experimental band origins. In addition, the absorption and emission spectra of HSiBr and DSiBr were calculated using an efficient single Lanczos propagation method and are in good agreement with the available experimental observations.

  17. Electron-excited molecule interactions

    International Nuclear Information System (INIS)

    Christophorou, L.G.; Tennessee Univ., Knoxville, TN

    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 6 to 10 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

  18. New ab initio potential energy surfaces for both the ground (X̃1A') and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl.

    Science.gov (United States)

    Lin, Sen; Xie, Daiqian

    2011-06-01

    New ab initio potential energy surfaces for the ground (X̃1A') and excited (Ã1A″) electronic states of HSiCl were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multi-reference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. For the excited state Ã1A″, an extended active space (18 electrons in 12 orbitals) was used. The calculated vibrational energy levels of HSiCl and DSiCl of the ground and excited electronic states are in better agreement with the available experimental values than the previous theoretical results. In addition, with the calculated transition dipole moment, the absorption and emission spectra of HSiCl and DSiCl were calculated using an efficient single Lanczos propagation method and are in reasonable agreement with the available observed spectra. Copyright © 2011 Wiley Periodicals, Inc.

  19. Ab initio potential energy surfaces for the ground (X1A') and excited (A1A'') electronic states of HGeBr and the Absorption and emission spectra of HGeBr/DGeBr.

    Science.gov (United States)

    Lin, Sen; Xie, Daiqian; Guo, Hua

    2009-07-02

    We report global potential energy surfaces for both the ground (X(1)A') and the excited (A(1)A'') electronic states of HGeBr as well as the transition dipole moment surface between them using an internally contracted multireference configuration interaction method with the Davidson correction and an augmented correlation-consistent polarized valence quadruple-zeta basis set. Vibrational energy levels of HGeBr and DGeBr are calculated on both the ground and the excited electronic states and found in good agreement with the available experimental band origins. In addition, the A(1)A''-X(1)A' absorption and emission spectra of the two isotopomers were obtained, and an excellent agreement with the available experimental spectra was found.

  20. Electron energy-loss spectra in molecular fluorine

    Science.gov (United States)

    Nishimura, H.; Cartwright, D. C.; Trajmar, S.

    1979-01-01

    Electron energy-loss spectra in molecular fluorine, for energy losses from 0 to 17.0 eV, have been taken at incident electron energies of 30, 50, and 90 eV and scattering angles from 5 to 140 deg. Features in the spectra above 11.5 eV energy loss agree well with the assignments recently made from optical spectroscopy. Excitations of many of the eleven repulsive valence excited electronic states are observed and their location correlates reasonably well with recent theoretical results. Several of these excitations have been observed for the first time and four features, for which there are no identifications, appear in the spectra.

  1. Electron attachment to excited molecules

    International Nuclear Information System (INIS)

    Christophorou, L.G.; Pinnaduwage, L.A.; Datskos, P.G.

    1993-01-01

    Studies on electron attachment to molecules rotationally/vibrationally excited thermally or via infrared-laser excitation showed that the effect of internal energy of a molecule on its electron attachment properties depends on the mode--dissociative or nondissociative--of electron attachment. They quantified the effect of the internal energy of the molecule on the rate of destruction (by autodissociation or by autodetachment) of its parent transient anion. Generally, increases in ro-vibrational molecular energy increase the cross section for dissociative electron attachment and decrease the effective cross section for parent anion formation due mainly to increased autodetachment. These findings and their understanding are discussed. A discussion is given, also, of recent investigations of electron attachment to electronically excited molecules, especially photoenhanced dissociative electron attachment to long- and short-lived excited electronic states of molecules produced directly or indirectly by laser irradiation. These studies showed that the cross sections for dissociative electron attachment to electronically excited molecules usually are many orders of magnitude larger than those for the ground-state molecules. The new techniques that have been developed for such studies are briefly described also

  2. Microstructure ion Nuclear Spectra at High Excitation

    International Nuclear Information System (INIS)

    Ericson, T.E.O.

    1969-01-01

    The statistical microstructure of highly excited systems is illustrated by the distribution and fluctuations of levels, widths and cross-sections of nuclei both for the case of sharp resonances and the continuum case. The coexistence of simple modes of excitation with statistical effects in terms of strength functions is illustrated by isobaric analogue states. The analogy is made with similar phenomena for coherent light, is solid-state physics and high-energy physics. (author)

  3. Spectroscopic identification of individual fluorophores using photoluminescence excitation spectra.

    Science.gov (United States)

    Czerski, J; Colomb, W; Cannataro, F; Sarkar, S K

    2018-01-25

    The identity of a fluorophore can be ambiguous if other fluorophores or nonspecific fluorescent impurities have overlapping emission spectra. The presence of overlapping spectra makes it difficult to differentiate fluorescent species using discrete detection channels and unmixing of spectra. The unique absorption and emission signatures of fluorophores provide an opportunity for spectroscopic identification. However, absorption spectroscopy may be affected by scattering, whereas fluorescence emission spectroscopy suffers from signal loss by gratings or other dispersive optics. Photoluminescence excitation spectra, where excitation is varied and emission is detected at a fixed wavelength, allows hyperspectral imaging with a single emission filter for high signal-to-background ratio without any moving optics on the emission side. We report a high throughput method for measuring the photoluminescence excitation spectra of individual fluorophores using a tunable supercontinuum laser and prism-type total internal reflection fluorescence microscope. We used the system to measure and sort the photoluminescence excitation spectra of individual Alexa dyes, fluorescent nanodiamonds (FNDs), and fluorescent polystyrene beads. We used a Gaussian mixture model with maximum likelihood estimation to objectively separate the spectra. Finally, we spectroscopically identified different species of fluorescent nanodiamonds with overlapping spectra and characterized the heterogeneity of fluorescent nanodiamonds of varying size. © 2018 The Authors Journal of Microscopy © 2018 Royal Microscopical Society.

  4. Electron spectroscopy of collisional excited atoms

    International Nuclear Information System (INIS)

    Straten, P. van der.

    1987-01-01

    In this thesis measurements are described in which coincidences are detected between scattered projectiles and emitted electrons. This yields information on two-electron excitation processes. In order to show what can be learnt from coincidence experiments a detailed theoretical analysis is given. The transition amplitudes, which contain all the information, are introduced (ch.2). In ch.3 the experimental set-up is shown. The results for the Li + -He system are shown in ch. 7 and are compared with predictions based on the Molecular-Orbitalmodel which however does not account for two-excitation mechanisms. With the transition amplitudes also the wave function of the excited atom has been completely determined. In ch.8 the shape of the electron cloud, induced by the collision, is derived from the amplitudes. The relation between the oscillatory motion of this cloud after the collision and the correlation between the two electrons of the excited atom is discussed. In ch. 6 it is shown that the broad structures in the non-coincident energy spectra of the Li + -He system are erroneously interpretated as a result of electron emission from the (Li-He) + -quasimolecule. A model is presented which explains, based on the results obtained from the coincidence measurements, these broad structures. In ch. 4 the Post-Collision Interaction process is treated. It is shown that for high-energy collisions, in contrast with general assumptions, PCI is important. In ch. 5 the importance of PCI-processes in photoionization of atoms, followed by Auger decay, are studied. From the formulas derived in ch. 4 simple analytical results are obtained. These are applied to recent experiments and good agreement is achieved. 140 refs.; 55 figs.; 9 tabs

  5. Double-electron excitation above Xe K-edge

    International Nuclear Information System (INIS)

    Ito, Y.; Tochio, T.; Vlaicu, A.M.; Mutaguchi, K.; OhHashi, H.; Shigeoka, N.; Nakata, Y.; Akahama, Y.; Uruga, T.; Emura, Sh.

    2000-01-01

    When X-rays fall on any substance, whether solid, liquid, or gaseous, a photoabsorption occurs. Photoabsorption in atoms has been generally treated as a single-electron excitation process. However, the existence of the multi-electron excitation process, where the removal of a core electron by photoabsorption causes excitation of additional electrons in the same atoms, has been known in x-ray absorption spectra for a long time. In x-ray absorption spectra, experimental investigations of the shake processes in inner-shell ionization phenomena have been performed by detecting discontinuities. The shake effect which is a consequence of rearrangement of the atomic electrons, occurs in association with inner-shell excitation and ionization phenomena in x-ray absorption. The shake process has been studied extensively in various gases, because it is usually considered that the measurement of the multi-electron excitation is only possible for monatomic gases or vapors. The x-ray absorption spectra in Kr gas were measured by Ito et al. in order to observe precisely x-ray absorption spectra and to investigate the multi-electron excitation cross sections in Kr as a function of photon energy using synchrotron radiation. However, no suitable measured K x-ray absorption spectra was available to elucidate the shake processes. In the present work, the photoabsorption cross sections in Xe have been precisely measured in order to determine the features on the shake processes resulting from multiple electron excitations as a function of photon energy. Double-electron transitions of [1s4d], [1s4p], [1s4s], and [1s3d] are first detected. (author)

  6. Emission spectra of dimethoxybenzenes by controlled electron impact

    International Nuclear Information System (INIS)

    Ogawa, Teiichiro; Imasaka, Totaro; Toyoda, Minoru; Tsuji, Masaharu; Ishibashi, Nobuhiko

    1975-01-01

    The emission spectra of o-, m-, and p-dimethoxybenzenes under controlled electron impact excitation (200 eV) were measured in the 220 - 450 nm region at very low pressures. The photoemissions of the excited parent species and such fragment species as H, CH, CO, and CO + were observed and assigned. The relative intensities of the photoemissions of the parent species were compared with those of the fluorescence spectra (photoexcitation) in an n-hexane solution. The excited parent species, H, and CH were concluded to be produced in one-electron processes; however, the CO + species were assumed to be produced in both one- and two-electron processes, and the relative contributions are evaluated. It was concluded that the rate of the predissociation of o-dimethoxybenzene was faster than those of the other two isomers, and the observed characteristics of o-dimethoxybenzene had something to do with this faster rate. (auth.)

  7. Electronic spectra and structure of allopurinol: a xanthine oxidase inhibitor

    Science.gov (United States)

    Shukla, M. K.; Mishra, P. C.

    1996-10-01

    Electronic absorption, fluorescence and fluorescence excitation spectra of allopurinol, a well-known inhibitor of the enzyme xanthine oxidase, have been studied in aqueous solution at different pH. The observed spectra have been interpreted in terms of the neutral, anionic and cationic forms of allopurinol with the help of molecular orbital calculations which included optimisation of geometries of the neutral keto and enol forms of the molecule in the lowest singlet excited state. Electrostatic potential mapping has been performed to identify the most probable site of binding of allopurinol with xanthine oxidase.

  8. Numerical method for inverting 1s2p resonant inelastic x-ray scattering spectra: Interpretation of hidden electronic excitations in CuO

    Czech Academy of Sciences Publication Activity Database

    Dräger, G.; Machek, Pavel

    2009-01-01

    Roč. 79, č. 3 (2009), 033103/1-033103/4 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z10100521 Keywords : copper compounds * Fredholm integral equations * numerical analysis * oscillator strengths * strongly correlated electron systems * XANES * X-ray scattering Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.475, year: 2009

  9. On the relationship between luminescence excitation spectra and feldspar mineralogy

    DEFF Research Database (Denmark)

    Poolton, N.R.J.; Bøtter-Jensen, L.; Johnsen, O.

    1996-01-01

    Feldspar minerals can be used as naturally occurring radiation dosemeters, with dose assessment commonly using luminescence techniques. Since many feldspars contain radioactive K-40, knowledge of the mineralogy of the luminescent samples being measured is of high importance. Most feldspars contain...... more than trace amounts of highly luminescent Fe3+ impurities, and this article examines the relationship between features of the luminescence excitation spectrum of this ion with sample mineralogy. It is demonstrated that there is a near linear correspondence between the plagioclase feldspar...... groups. The results are compared with properties of the excitation spectra dose-dependent optically stimulated luminescence (OSL) in order to compare the chemical environment of the OSL donor defect, and the isolated Fe3+ centres....

  10. 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.

  11. Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile

    Energy Technology Data Exchange (ETDEWEB)

    Kolesniková, L.; Alonso, E. R.; Mata, S.; Alonso, J. L. [Grupo de Espectroscopia Molecular (GEM), Edificio Quifima, Área de Química-Física, Laboratorios de Espectroscopia y Bioespectroscopia, Parque Científico UVa, Unidad Asociada CSIC, Universidad de Valladolid, E-47011 Valladolid (Spain)

    2017-04-01

    We report a detailed spectroscopic investigation of the interstellar aminoacetonitrile, a possible precursor molecule of glycine. Using a combination of Stark and frequency-modulation microwave and millimeter wave spectroscopies, we observed and analyzed the room-temperature rotational spectra of 29 excited states with energies up to 1000 cm{sup −1}. We also observed the {sup 13}C isotopologues in the ground vibrational state in natural abundance (1.1%). The extensive data set of more than 2000 new rotational transitions will support further identifications of aminoacetonitrile in the interstellar medium.

  12. Infrared emission from electronically excited biacetyl molecules

    NARCIS (Netherlands)

    Drent, E.; Kommandeur, J.

    1971-01-01

    The infrared emission of electronically excited biacetyl molecules in the gas phase at low pressure was observed. Some experimental details are given, and it is shown that the emission derives from biacetyl molecules in their triplet state. The emission is dependent on the wavelength of excitation.

  13. On the relationship between luminescence excitation spectra and feldspar mineralogy

    International Nuclear Information System (INIS)

    Poolton, N.R.J.; Boetter-Jensen, L.; Johnsen, O.

    1996-01-01

    Feldspar minerals can be used as naturally occurring radiation dosemeters, with dose assessment commonly using luminescence techniques. Since many feldspars contain radioactive 40 K, knowledge of the mineralogy of the luminescent samples being measured is of high importance. Most feldspars contain more than trace amounts of highly luminescent Fe 3+ impurities, and this article examines the relationship between features of the luminescence excitation spectrum of this ion with sample mineralogy. It is demonstrated that there is a near linear correspondence between the plagioclase feldspar composition and the separation of the 4 T 2 (D) and 4 A 1 4 E(G) Fe 3+ ion levels, and this could be used to identify plagioclase feldspar composition. In the samples tested, certain features of the spectra also allowed a distinction to be made between the alkali (K-Na) and plagioclase (Na-Ca) feldspar groups. The results are compared with properties of the excitation spectra dose-dependent optically stimulated luminescence (OSL) in order to compare the chemical environment of the OSL donor defect, and the isolated Fe 3+ centres. (Author)

  14. Pressure dependence of donor excitation spectra in AlSb

    Energy Technology Data Exchange (ETDEWEB)

    Hsu, L.; McCluskey, M.D.; Haller, E.E.

    2002-01-16

    We have investigated the behavior of ground to bound excited-state electronic transitions of Se and Te donors in AlSb as a function of hydrostatic pressure. Using broadband far-infrared Fourier transform spectroscopy, we observe qualitatively different behaviors of the electronic transition energies of the two donors. While the pressure derivative of the Te transition energy is small and constant, as might be expected for a shallow donor, the pressure derivatives of the Se transition energies are quadratic and large at low pressures, indicating that Se is actually a deep donor. In addition, at pressures between 30 and 50 kbar, we observe evidence of an anti-crossing between one of the selenium electronic transitions and a two-phonon mode.

  15. Isobar excitations and low energy spectra of light nuclei

    International Nuclear Information System (INIS)

    Czerski, P.

    1984-01-01

    The aim of this investigation is to study the possible influence of inner excitations of nucleons into the Δ(3,3)-resonance on the low lying spectra of light nuclei like 12 C and 16 O. Before we can study the effect of such exotic configurations one has to perform a reliable investigation within the normal nuclear model, which is based on a microscopic theory. This is achieved by performing RPA (Random Phase Approximation) calculations using a realistic residual interaction derived from the Brueckner G-matrix. An efficient parametrisation of the residual interaction is introduced and the reliability of the more phenomenological parametrisations which are generally used is discussed. Within such realistic calculations, the isobar effects are small. (orig.) [de

  16. Rotational excitation of molecules by electron collisions

    International Nuclear Information System (INIS)

    Itikawa, Yukikazu; Mason, Nigel

    2005-01-01

    The anisotropic charge distribution of a molecule can easily induce a rotational transition in the molecule during an electron collision. Further, since the level spacing of the rotational states is very small, the transition can take place over a wide range of electron energies. The rotational excitation is the dominant energy-loss process for an electron in a molecular gas, when the electron energy lies below the vibrational threshold of the molecule. In the case of polar molecules, the rotationally excited molecule promptly emits microwave (or far infrared) radiation. In this way, the rotational excitation effectively cools electrons. The present paper reviews theoretical and experimental studies of the electron-impact rotational excitation of molecules. After a general introduction of the relevant theory and experiment, case studies of five different molecular species (H 2 , N 2 , CH 4 , HCl, and H 2 O) are presented to show the characteristics of rotational cross sections. From those studies, common features of the cross sections are discussed

  17. Electronic excitation of Na atom by electron impact

    International Nuclear Information System (INIS)

    Bielschowsky, C.E.; Souza, G.G.B. de; Lucas, C.A.; Nogueira, J.C.

    1988-01-01

    Electronic excitation of the 3s-3p transition in the Na atom was studied by intermediate energy electron impact spectroscopy. Differential Cross Sections (DCS) and Generalized Oscillator Strenghts (GOS) were determined experimentally for 1 KeV electrons. Theoretical results within the First Born Approximation as well as Glauber theory, were also performed. (A.C.A.S.) [pt

  18. Fluorescence of Bacteria, Pollens, and Naturally Occurring Airborne Particles: Excitation/Emission Spectra

    National Research Council Canada - National Science Library

    Hill, Steven C; Mayo, Michael W; Chang, Richard K

    2009-01-01

    The fluorescence intensity as a function of excitation and emission wavelengths (EEM spectra) was measured for different species of bacteria, biochemical constituents of cells, pollens, and vegetation...

  19. Scaled-Absorption and Recurrence Spectra of Argon in an Electric Field Using Two Photon Excitation

    Science.gov (United States)

    Wright, J. D.; Huang, W.; Flores-Rueda, H.; Morgan, T. J.

    2001-05-01

    For multi-electron atoms in an electric field, low angular momentum Rydberg electrons strongly interact with the atomic core causing scattering which can be associated with the presence of chaos. The photoabsorption spectra exhibits extraordinary complex structure but is still in principle interpretable semiclassically using closed orbit theory and semiclassical S-matrix theory [1]. Previously we measured the scaled-photoabsorption and recurrence spectra of argon in an electric field, using single uv-photon excitation from a metastable state [2]. We have extended these measurements to two photon excitation from the same initial state, which allows access to different angular momentum states. The effect of multi-photon excitation on the structure of the recurrence spectrum and its subsequent semiclassical interpretation will be presented. Work supported by the National Science Foundation. [1] B. E. Granger and C. H. Greene, Phys.Rev.A 62, 12511 (2000) [2] H. Flores-Rueda, J. D. Wright, W. Huang, T. J. Morgan, Bull. Am. Phys. Soc. 45, 94 (2000)

  20. Electronic absorption spectra of antiviral aminophenol derivatives

    Science.gov (United States)

    Belkov, M. V.; Ksendzova, G. A.; Raichyonok, T. F.; Skornyakov, I. V.; Sorokin, V. L.; Tolstorozhev, G. B.; Shadyro, O. I.

    2011-03-01

    Electronic absorption spectra of aminophenol derivatives in solutions have been studied. A general property of the absorption spectra of these compounds, the dependence of the maximum of a long-wavelength absorption band on the solvent polarity, is revealed. As a rule, the absorption band maximum of compounds possessing pharmacological properties shows a greater shift to short wavelength with an increase in the medium polarity than that of inactive compounds. Absorption measurements of solutions of aminophenol derivatives can be used for a tentative estimation of their antiviral activity.

  1. Electron impact excitation of potassium and sodium

    International Nuclear Information System (INIS)

    Phelps, J.O. III.

    1981-01-01

    Absolute electron-impact optical excitation functions of 24 transitions of the sharp, principal, diffuse and fundamental series of potassium have been measured in the impact energy range 0 to 400 eV. The determination of the target atom number density was made by measuring the transmissions of potassium resonance radiation from a fluorescence cell upon passage through the collision chamber. Direct excitation cross section of 14 states (5S, 6S, 7S, 8S, 4P, 5P, 6P, 7P, 3D, 5D, 6D, 5F, 6F, and 7F) have been determined from the measured optical excitation cross sections with the aid of radiative transition probabilities taken from the literature. These direct cross section results are compared with theoretical calculations based upon the Born approximation and the multi-state close-couplng approximation. Measurements were also made of the polarization of resolved components of the 4P-4S and 3D-4P doublets, and from these results the direct excitation functions of the separate orbital magnetic substates of the 3P state have been determined. This work has been extended to sodium, yielding measurements of optical excitation functions of 26 transitions of the sharp, principal, diffuse, fundamental, and nP-4S series in the energy range 0 to 150 eV. From these measurements, direct excitation functions of 14 states (4S, 5S, 6S, 7S, 3P, 4P, 5P, 6P, 3D, 4D, 5D, 6D, 6F, and 7F) have been determined. These are compared with theoretical results based on the Born approximation and the close-coupling method. Polarization measurements were made for several sharp, principal, and diffuse doublets, and this data is applied to determine the magnetic substate direct substate direct excitation functions for the 3P state

  2. 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...

  3. Electron-induced excitation of 93Mo

    Science.gov (United States)

    Chiara, C. J.; Carroll, J. J.; Marsh, J. C.; Matters, D. A.; Lane, G. J.; Hartley, D. J.; Polasik, M.; Rzadkiewicz, J.; Carpenter, M. P.; Greene, J. P.; Janssens, R. V. F.; Seweryniak, D.; Zhu, S.

    2016-09-01

    The inverse of the internal-conversion process, whereby a free electron is captured into an atomic orbital and subsequently excites the nucleus to a higher-lying state via a virtual energy exchange, was predicted to exist 40 years ago but has yet to be demonstrated experimentally. To search for this mode of nuclear excitation by electron capture, we performed an experiment at the ATLAS facility at Argonne National Laboratory. The t1/2 = 6.85-h, 21/2+ state of 93Mo was populated in the 7Li(90Zr, p 3 n) reaction. The excitation mechanism was predicted to induce depopulation of this isomer as the fast-moving 93mMo recoils slowed in the target material, emitting a characteristic sequence of γ rays in the process. Results of the search for these signature γ rays using Digital Gammasphere will be presented. This material is based upon work supported by the US DOE, Office of Science, Office of Nuclear Physics, under Contract No. DE-AC02-06CH11357. This research used resources of ANL's ATLAS facility, which is a DOE Office of Science User Facility.

  4. Neutron emission spectra of excited 126–140Sn nuclei

    International Nuclear Information System (INIS)

    Aggarwal, Mamta; Rajasekaran, M.

    2004-01-01

    We investigate one-neutron and two-neutron emission from 132 Sn and its neighboring isotopes due to thermal excitation. The rotational states of 132 Sn at different temperatures are investigated. The effects of separation energy and thermal excitation energy on neutron emission probability are studied. (author)

  5. A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives

    International Nuclear Information System (INIS)

    Deng, Yunfeng; Gao, Bin; Deng, Mingsen; Luo, Yi

    2014-01-01

    The core-hole excitation spectra—near-edge x-ray absorption spectroscopy (NEXAFS), x-ray emission spectroscopy (XES), and x-ray photoelectron spectroscopy (XPS) shake-up satellites have been simulated at the level of density functional theory for the azafullerene C 59 N and its derivatives (C 59 N) + , C 59 HN, (C 59 N) 2 , and C 59 N–C 60 , in which the XPS shake-up satellites were simulated using our developed equivalent core hole Kohn-Sham (ECH-KS) density functional theory approach [B. Gao, Z. Wu, and Y. Luo, J. Chem. Phys. 128, 234704 (2008)] which aims for the study of XPS shake-up satellites of large-scale molecules. Our calculated spectra are generally in good agreement with available experimental results that validates the use of the ECH-KS method in the present work. The nitrogen K-edge NEXAFS, XES, and XPS shake-up satellites spectra in general can be used as fingerprints to distinguish the azafullerene C 59 N and its different derivatives. Meanwhile, different carbon K-edge spectra could also provide detailed information of (local) electronic structures of different molecules. In particular, a peak (at around 284.5 eV) in the carbon K-edge NEXAFS spectrum of the heterodimer C 59 N–C 60 is confirmed to be related to the electron transfer from the C 59 N part to the C 60 part in this charge-transfer complex

  6. 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.

  7. Melanin fluorescence spectra by step-wise three photon excitation

    Science.gov (United States)

    Lai, Zhenhua; Kerimo, Josef; DiMarzio, Charles A.

    2012-03-01

    Melanin is the characteristic chromophore of human skin with various potential biological functions. Kerimo discovered enhanced melanin fluorescence by stepwise three-photon excitation in 2011. In this article, step-wise three-photon excited fluorescence (STPEF) spectrum between 450 nm -700 nm of melanin is reported. The melanin STPEF spectrum exhibited an exponential increase with wavelength. However, there was a probability of about 33% that another kind of step-wise multi-photon excited fluorescence (SMPEF) that peaks at 525 nm, shown by previous research, could also be generated using the same process. Using an excitation source at 920 nm as opposed to 830 nm increased the potential for generating SMPEF peaks at 525 nm. The SMPEF spectrum peaks at 525 nm photo-bleached faster than STPEF spectrum.

  8. Excitation of lowest electronic states of thymine by slow electrons

    Science.gov (United States)

    Chernyshova, I. V.; Kontros, E. J.; Markush, P. P.; Shpenik, O. B.

    2013-11-01

    Excitation of lowest electronic states of the thymine molecules in the gas phase is studied by elec- tron energy loss spectroscopy. In addition to dipole-allowed transitions to singlet states, transitions to the lowest triplet states were observed. The low-energy features of the spectrum at 3.66 and 4.61 eV are identified with the excitation of the first triplet states 13 A' (π → π*) and 13 A″ ( n → π*). The higher-lying features at 4.96, 5.75, 6.17, and 7.35 eV are assigned mainly to the excitation of the π → π* transitions to the singlet states of the molecule. The excitation dynamics of the lowest states is studied. It is found that the first triplet state 13 A'(π → π*) is most efficiently excited at a residual energy close to zero, while the singlet 21 A'(π → π*) state is excited with almost identical efficiency at different residual energies.

  9. Measurements of electron excitation and recombination for Ne-like Ba46+

    International Nuclear Information System (INIS)

    Marrs, R.E.; Levine, M.A.; Knapp, D.A.; Henderson, J.R.

    1987-07-01

    A new facility at Lawrence Livermore National Laboratory has been used to obtain measurements for electron-impact excitation, dielectronic recombination and radiative recombination for the neon-like Ba 46+ ion. The experimental technique consists of trapping highly charged ions inside the space charge of an electron beam and measuring their x-ray emission spectra

  10. 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

  11. Electron spectra resulting from autoionization in low-energy Li+ + He collisions

    International Nuclear Information System (INIS)

    Yagishita, A.; Wakiya, K.; Takayanagi, T.; Suzuki, H.; Koike, F.

    1979-09-01

    Spectra of electrons ejected from doubly excited states of helium have been extensively measured at several observation angles fro impact with lithium ions at energies lower than 5 KeV. ''Molecular-autoionization'' spectra have been found at forward observation angles, and analyzed in terms of the Gerber-Niehaus theory with modification. The spectral shapes of atomic-autoionization peaks have been discussed in relation to both the Barker-Berry effect and the Doppler effect. Excitation cross sections of autoionizing states have been determined by a new method that uses simultaneous impact of ions and electrons. (author)

  12. Excited State Spectra and Dynamics of Phenyl-Substituted Butadienes

    DEFF Research Database (Denmark)

    Wallace-Williams, Stacie E.; Schwartz, Benjamin J.; Møller, Søren

    1994-01-01

    A combination of steady-state and dynamic spectral measurements are used to provide new insights into the nature of the excited-state processes of all-trans-1,4-diphenyl-1,3-butadiene and several analogs: 1,4-diphenyl- 1,3-cyclopentadiene, 1,1,4,4-tetraphenylbutadiene, 1,2,3,4-tetraphenyl-1...

  13. Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory

    DEFF Research Database (Denmark)

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

    2016-01-01

    Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases...

  14. Search for Excited Electrons with ATLAS at LHC

    CERN Document Server

    Cakir, O; Mehdiyev, R

    2001-01-01

    We study the single production of excited electrons at teh CERN LHC through contact interactions of fermions. Subsequent decays of excited leptons to ordinary leptons and electrowek gauge bosons via gauge interactions are examined, Excited single electrons could be accessible up to a mass range of 1.0-4.0 TeV at LHC.

  15. Electronic spectra of 2- and 3-tolunitrile in the gas phase. II. Geometry changes from Franck-Condon fits of fluorescence emission spectra.

    Science.gov (United States)

    Gmerek, Felix; Stuhlmann, Benjamin; Álvarez-Valtierra, Leonardo; Pratt, David W; Schmitt, Michael

    2016-02-28

    We determined the changes of the geometries of 2- and 3-tolunitrile upon excitation to the lowest excited singlet states from Franck-Condon fits of the vibronic intensities in several fluorescence emission spectra and of the rotational constant changes upon excitation. These structural changes can be connected to the altered electron distribution in the molecules and are compared to the results of ab initio calculations. We show how the torsional barriers of the methyl groups in both components are used as probe of the molecular changes upon electronic excitation.

  16. Coordination Change of Cu+ Sites in ZSM-5 on Excitation in the Triplet State: Understanding of the Photoluminescence Spectra

    Czech Academy of Sciences Publication Activity Database

    Nachtigall, Petr; Nachtigallová, Dana; Sauer, J.

    2000-01-01

    Roč. 104, č. 8 (2000), s. 1738-1745 ISSN 1089-5647 R&D Projects: GA ČR GA203/97/P011 Grant - others: Volkswagen Stiftung(DE) I/72937 Institutional research plan: CEZ:AV0Z4040901; CEZ:A54/98:Z4-040-9-ii Keywords : electronic transition energy * UV-VIS spectra * excitation and emission energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.386, year: 2000

  17. Electron impact ionization-excitation of Helium

    Science.gov (United States)

    Ancarani, Lorenzo Ugo; Gomez, A. I.; Gasaneo, G.; Mitnik, D. M.; Ambrosio, M. J.

    2016-09-01

    We calculate triple differential cross sections (TDCS) for the process of ionization-excitation of Helium by fast electron impact in which the residual ion is left in the n =2 excited state. We chose the strongly asymmetric kinematics used in the experiment performed by Dupré et al.. In a perturbative scheme, for high projectile energies the four-body problem reduces to a three-body one and, within that framework, we solve the time- independent Schrödinger equation with a Sturmian approach. The method, based on Generalized Sturmian Functions (GSF), is employed to obtain the initial ground state of Helium, the single-continuum state and the scattering wave function; for each of them, the GSF basis is constructed with the corresponding adequate asymptotic conditions. Besides, the method presents the following advantage: the scattering amplitudes can be extracted directly in the asymptotic region of the scattering solution, and thus the TDCS can be obtained without requiring a matrix element evaluation.

  18. Pairing and deformation effects in nuclear excitation spectra

    Energy Technology Data Exchange (ETDEWEB)

    Repko, A. [Slovak Academy of Sciences, Institute of Physics, Bratislava (Slovakia); Kvasil, J. [Charles University, Institute of Particle and Nuclear Physics, Prague (Czech Republic); Nesterenko, V.O. [Joint Institute for Nuclear Research, Laboratory of Theoretical Physics, Dubna (Russian Federation); State University ' ' Dubna' ' , Dubna (Russian Federation); Reinhard, P.G. [Universitaet Erlangen, Institut fuer Theoretische Physik II, Erlangen (Germany)

    2017-11-15

    We investigate effects of pairing and of quadrupole deformation on two sorts of nuclear excitations, γ-vibrational K{sup π} = 2{sup +} states and dipole resonances (isovector dipole, pygmy, compression, toroidal). The analysis is performed within the quasiparticle random phase approximation (QRPA) based on the Skyrme energy functional using the Skyrme parametrization SLy6. Particular attention is paid to i) the role of the particle-particle (pp) channel in the residual interaction of QRPA, ii) comparison of volume pairing (VP) and surface pairing (SP), iii) peculiarities of deformation splitting in the various resonances. We find that the impact of the pp-channel on the considered excitations is negligible. This conclusion applies also to any other excitation except for the K{sup π} = 0{sup +} states. Furthermore, the difference between VP and SP is found small (with exception of peak height in the toroidal mode). In the low-energy isovector dipole (pygmy) and isoscalar toroidal modes, the branch K{sup π} = 1{sup -} is shown to dominate over the K{sup π} = 0{sup -} one in the range of excitation energy E < 8-10 MeV. The effect becomes impressive for the toroidal resonance whose low-energy part is concentrated in a high peak of almost pure K{sup π} = 1{sup -} nature. This peculiarity may be used as a fingerprint of the toroidal mode in future experiments. The interplay between pygmy, toroidal and compression resonances is discussed, the interpretation of the observed isoscalar giant dipole resonance is partly revised. (orig.)

  19. Collective electronic excitations in C60 crystals

    International Nuclear Information System (INIS)

    Wu, X.; Ulloa, S.E.

    1994-01-01

    We present a theoretical study of the electronic excitations in fullerene crystals by calculating the density-density correlation function in a fully nonlocal linear response theory. Our results indicate that the collective features associates with the π→π * transitions show strong anisotropic properties, with peaks changing by as much as 0.7 eV in different directions. Meanwhile, the calculated mode dispersion exhibits rather weak wave-number dependence along a given direction, in general agreement with experimental results. The oscillator strength also shows anisotropic behavior, with significant weight redistribution for different directions. We also analyze this system in terms of a classical point-dipole array model, and show that this simple model approximates well the quantum results

  20. Towards core-excitation spectra in attosecond spectroscopy: A coupled-cluster study of ClF

    Science.gov (United States)

    Bazante, Alexandre P.; Perera, Ajith; Bartlett, Rodney J.

    2017-09-01

    The increasing availability of short timescale spectroscopy techniques allows for more accurate probing of nuclear and electronic dynamics. This work studies the underlying potential energy curves for the core-ionized and core-excited states of ClF. The variational collapse that can occur using conventional variational methods make electronic states involving core-holes particularly challenging to describe. Coupled-cluster methods can avoid such problems. This work applies extensions of ground and excited state coupled-cluster methods to compute potential curves for core-hole states of ClF. The ability to obtain accurate potential curves for such elusive states, and generate core-absorption spectra, opens the door for exciting developments.

  1. Equilibrium excited state and emission spectra of molecular aggregates from the hierarchical equations of motion approach.

    Science.gov (United States)

    Jing, Yuanyuan; Chen, Liping; Bai, Shuming; Shi, Qiang

    2013-01-28

    The hierarchical equations of motion (HEOM) method was applied to calculate the emission spectra of molecular aggregates using the Frenkel exciton model. HEOM equations for the one-exciton excited state were first propagated until equilibration. The reduced density operator and auxiliary density operators (ADOs) were used to characterize the coupled system-bath equilibrium. The dipole-dipole correlation functions were then calculated to obtain the emission spectra of model dimers, and the B850 band of light-harvesting complex II (LH2) in purple bacteria. The effect of static disorder on equilibrium excited state and the emission spectra of LH2 was also explicitly considered. Several approximation schemes, including the high temperature approximation (HTA) of the HEOM, a modified version of the HTA, the stochastic Liouville equation approach, the perturbative time-local and time-nonlocal generalized quantum master equations, were assessed in the calculation of the equilibrium excited state and emission spectra.

  2. Excited-state kinetics of the carotenoid S//1 state in LHC II and two-photon excitation spectra of lutein and beta-carotene in solution Efficient Car S//1 yields Chl electronic energy transfer via hot S//1 states?

    CERN Document Server

    Walla, P J; Linden, Patricia A; Ohta, Kaoru

    2002-01-01

    The excited-state dynamics of the carotenoids (Car) in light- harvesting complex II (LHC II) of Chlamydomonas reinhardtii were studied by transient absorption measurements. The decay of the Car S //1 population ranges from similar to 200 fs to over 7 ps, depending on the excitation and detection wavelengths. In contrast, a 200 fs Car S//1 yields Chlorophyll (Chl) energy transfer component was the dominant time constant for our earlier two-photon fluorescence up- conversion measurements (Walla, P.J. ; et al. J. Phys. Chem. B 2000, 104, 4799-4806). We also present the two-photon excitation (TPE) spectra of lutein and beta-carotene in solution and compare them with the TPE spectrum of LHC II. The TPE-spectrum of LHC II has an onset much further to the blue and a width that is narrower than expected from comparison to the S//1 fluorescence of lutein and beta-carotene in solution. Different environments may affect the shape of the S//1 spectrum significantly. To explain the blue shift of the TPE spectrum and the d...

  3. Determination of ground and excited state dipole moments via electronic Stark spectroscopy: 5-methoxyindole

    Energy Technology Data Exchange (ETDEWEB)

    Wilke, Josefin; Wilke, Martin; Schmitt, Michael, E-mail: mschmitt@uni-duesseldorf.de [Institut für Physikalische Chemie, Heinrich-Heine-Universität, D-40225 Düsseldorf (Germany); Meerts, W. Leo, E-mail: leo.meerts@science.ru.nl [Institute for Molecules and Materials, Radboud University, NL-6525 AS Nijmegen (Netherlands)

    2016-01-28

    The dipole moments of the ground and lowest electronically excited singlet state of 5-methoxyindole have been determined by means of optical Stark spectroscopy in a molecular beam. The resulting spectra arise from a superposition of different field configurations, one with the static electric field almost parallel to the polarization of the exciting laser radiation, the other nearly perpendicular. Each field configuration leads to different intensities in the rovibronic spectrum. With an automated evolutionary algorithm approach, the spectra can be fit and the ratio of both field configurations can be determined. A simultaneous fit of two spectra with both field configurations improved the precision of the dipole moment determination by a factor of two. We find a reduction of the absolute dipole moment from 1.59(3) D to 1.14(6) D upon electronic excitation to the lowest electronically excited singlet state. At the same time, the dipole moment orientation rotates by 54{sup ∘} showing the importance of the determination of the dipole moment components. The dipole moment in the electronic ground state can approximately be obtained from a vector addition of the indole and the methoxy group dipole moments. However, in the electronically excited state, vector addition completely fails to describe the observed dipole moment. Several reasons for this behavior are discussed.

  4. Flow angle dependent photoacoustic Doppler power spectra under intensity-modulated continuous wave laser excitation

    Directory of Open Access Journals (Sweden)

    Yu Tong

    2016-02-01

    Full Text Available Photoacoustic Doppler (PAD power spectra showing an evident Doppler shift represent the major characteristics of the continuous wave-excited or burst wave-excited versions of PAD flow measurements. In this paper, the flow angle dependences of the PAD power spectra are investigated using an experiment setup that was established based on intensity-modulated continuous wave laser excitation. The setup has an overall configuration that is similar to a previously reported configuration, but is more sophisticated in that it accurately aligns the laser illumination with the ultrasound detection process, and in that it picks up the correct sample position. In the analysis of the power spectra data, we find that the background power spectra can be extracted by combining the output signals from the two channels of the lock-in amplifier, which is very useful for identification of the PAD power spectra. The power spectra are presented and analyzed in opposite flow directions, at different flow speeds, and at different flow angles. The power spectra at a 90° flow angle show the unique properties of symmetrical shapes due to PAD broadening. For the other flow angles, the smoothed power spectra clearly show a flow angle cosine relationship.

  5. Electronically excited states of carbazole-modified ortho-phenylenes

    Science.gov (United States)

    Muraoka, Azusa; Fukabori, Nao

    2018-02-01

    In recent years new materials for phosphorescent organic light-emitting diodes were found from complexes of carbazole-modified ortho-phenylene derivatives. We investigate theoretically the photo-induced charge transfer in these complexes. The electronically excited states and absorption spectra of tetramer ortho-phenylene (OP) derivatives were first studied by using time-dependent density functional theory calculations with various functionals. The functional that best reproduced the experimental results was found to be ωB97XD, and the assignment of the experimentally observed ultraviolet-visible absorption spectrum was successfully performed in comparison with the theoretically obtained one. We then performed a spectral assignment of carbazole-modified OP derivatives.

  6. Electronic excited states and relaxation dynamics in polymer heterojunction systems

    Science.gov (United States)

    Ramon, John Glenn Santos

    The potential for using conducting polymers as the active material in optoelectronic devices has come to fruition in the past few years. Understanding the fundamental photophysics behind their operations points to the significant role played by the polymer interface in their performance. Current device architectures involve the use of bulk heterojunctions which intimately blend the donor and acceptor polymers to significantly increase not only their interfacial surface area but also the probability of exciton formation within the vicinity of the interface. In this dissertation, we detail the role played by the interface on the behavior and performance of bulk heterojunction systems. First, we explore the relation between the exciton binding energy to the band offset in determining device characteristics. As a general rule, when the exciton binding energy is greater than the band offset, the exciton remains the lowest energy excited state leading to efficient light-emitting properties. On the other hand, if the offset is greater than the binding energy, charge separation becomes favorable leading to better photovoltaic behavior. Here, we use a Wannier function, configuration interaction based approach to examine the essential excited states and predict the vibronic absorption and emission spectra of the PPV/BBL, TFB/F8BT and PFB/F8BT heterojunctions. Our results underscore the role of vibrational relaxation in the formation of charge-transfer states following photoexcitation. In addition, we look at the relaxation dynamics that occur upon photoexcitation. For this, we adopt the Marcus-Hush semiclassical method to account for lattice reorganization in the calculation of the interconversion rates in TFB/F8BT and PFB/F8BT. We find that, while a tightly bound charge-transfer state (exciplex) remains the lowest excited state, a regeneration pathway to the optically active lowest excitonic state in TFB/F8BT is possible via thermal repopulation from the exciplex. Finally

  7. Determination of Al concentration in Al doped ZnO using Auger spectra excited by Mo X-rays

    International Nuclear Information System (INIS)

    Toth, J.; Koever, L.; Cserny, I.; Varga, D.

    2006-01-01

    Complete text of publication follows. A good conductor with excellent transparency is of crucial importance for the window layer of CIGS solar cells. Al doped ZnO is a good candidate for this purpose, its conductivity depends on the concentration and chemical state of the Al dopant atoms. It was demonstrated that the non-conventional XPS using Mo X-rays for excitation is a very sensitive tool for the detection of Al, P, Si [1, 2, 3]. The present paper compares the experimental ratios for Zn/Al photoinduced peak intensity ratios obtained using both Al and Mo X-ray excitations. The Mo excited Zn/Al intensity ratios can be determined with higher selectivity and sensitivity than the Zn/Al intensity ratios excited by Al X-rays. The experiments were performed with a hemispherical deflector electron spectrometer [4]. The chemical state of the Al was identified to be close to that in Al 2 O 3 . The atomic concentrations were determined using a calibration curve based on ZnO/Al samples with known composition of Al. The energy dependent efficiency of the electron spectrometer was determined comparing REELS spectra of Cu specimen to standard spectra measured by K. Goto (Nagoya Institute of Technology, Japan). For evaluation of the Al atomic concentrations from the measured photoelectron intensities the photoionisation cross-sections of Band et al [5] and the IMFP data of S. Tanuma et al [6] and C.J. Powell and A. Jablonski [7] were used. (author)

  8. Evidence for resonance electron transfer in photon excited X-ray ...

    Indian Academy of Sciences (India)

    Evidence for resonance electron transfer in photon excited X-ray satellite spectra of fluorine compounds. K Ram Narayana B Seetharami Reddy S S Raju T Seshi Reddy S Lakshmi Narayana K Premachand B M Rao M V R Murti L S Mombasawala. Research Articles Volume 65 Issue 2 August 2005 pp 285-290 ...

  9. 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).

  10. 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.

  11. Search for Excited Electrons in ep Collisions at HERA

    CERN Document Server

    Aaron, F.D.; Andreev, V.; Antunovic, B.; Aplin, S.; Asmone, A.; Astvatsatourov, A.; Bacchetta, A.; Backovic, S.; Baghdasaryan, A.; Baranov, P.; Barrelet, E.; Bartel, W.; Beckingham, M.; Begzsuren, K.; Behnke, O.; Belousov, A.; Berger, N.; Bizot, J.C.; Boenig, M.-O.; Boudry, V.; Bozovic-Jelisavcic, I.; Bracinik, J.; Brandt, G.; Brinkmann, M.; Brisson, V.; Bruncko, D.; Bunyatyan, A.; Buschhorn, G.; Bystritskaya, L.; Campbell, A.J.; Cantun Avila, K.B.; Cassol-Brunner, F.; Cerny, K.; Cerny, V.; Chekelian, V.; Cholewa, A.; Contreras, J.G.; Coughlan, J.A.; Cozzika, G.; Cvach, J.; Dainton, J.B.; Daum, K.; Deak, M.; de Boer, Y.; Delcourt, B.; Del Degan, M.; Delvax, J.; De Roeck, A.; De Wolf, E.A.; Diaconu, C.; Dodonov, V.; Dossanov, A.; Dubak, A.; Eckerlin, G.; Efremenko, V.; Egli, S.; Eliseev, A.; Elsen, E.; Essenov, S.; Falkiewicz, A.; Faulkner, P.J.W.; Favart, L.; Fedotov, A.; Felst, R.; Feltesse, J.; Ferencei, J.; Finke, L.; Fleischer, M.; Fomenko, A.; Gabathuler, E.; Gayler, J.; Ghazaryan, Samvel; Glazov, A.; Glushkov, I.; Goerlich, L.; Goettlich, M.; Gogitidze, N.; Gouzevitch, M.; Grab, C.; Greenshaw, T.; Grell, B.R.; Grindhammer, G.; Habib, S.; Haidt, D.; Hansson, M.; Helebrant, C.; Henderson, R.C.W.; Henschel, H.; Herrera, G.; Hildebrandt, M.; Hiller, K.H.; Hoffmann, D.; Horisberger, R.; Hovhannisyan, A.; Hreus, T.; Jacquet, M.; Janssen, M.E.; Janssen, X.; Jemanov, V.; Jonsson, L.; Johnson, D.P.; Jung, Andreas Werner; Jung, H.; Kapichine, M.; Katzy, J.; Kenyon, I.R.; Kiesling, C.; Klein, M.; Kleinwort, C.; Klimkovich, T.; Kluge, T.; Knutsson, A.; Kogler, R.; Korbel, V.; Kostka, P.; Kraemer, M.; Krastev, K.; Kretzschmar, J.; Kropivnitskaya, A.; Kruger, K.; Kutak, K.; Landon, M.P.J.; Lange, W.; Lastovicka-Medin, G.; Laycock, P.; Lebedev, A.; Leibenguth, G.; Lendermann, V.; Levonian, S.; Li, G.; Lipka, K.; Liptaj, A.; List, B.; List, J.; Loktionova, N.; Lopez-Fernandez, R.; Lubimov, V.; Lucaci-Timoce, A.-I.; Lytkin, L.; Makankine, A.; Malinovski, E.; Marage, P.; Marti, Ll.; Martyn, H.-U.; Maxfield, S.J.; Mehta, A.; Meier, K.; Meyer, A.B.; Meyer, H.; Meyer, H.; Meyer, J.; Michels, V.; Mikocki, S.; Milcewicz-Mika, I.; Moreau, F.; Morozov, A.; Morris, J.V.; Mozer, Matthias Ulrich; Mudrinic, M.; Muller, K.; Murin, P.; Nankov, K.; Naroska, B.; Naumann, Th.; Newman, Paul R.; Niebuhr, C.; Nikiforov, A.; Nowak, G.; Nowak, K.; Nozicka, M.; Olivier, B.; Olsson, J.E.; Osman, S.; Ozerov, D.; Palichik, V.; Panagoulias, I.; Pandurovic, M.; Papadopoulou, Th.; Pascaud, C.; Patel, G.D.; Pejchal, O.; Peng, H.; Perez, E.; Petrukhin, A.; Picuric, I.; Piec, S.; Pitzl, D.; Placakyte, R.; Polifka, R.; Povh, B.; Preda, T.; Radescu, V.; Rahmat, A.J.; Raicevic, N.; Raspiareza, A.; Ravdandorj, T.; Reimer, P.; Rizvi, E.; Robmann, P.; Roland, B.; Roosen, R.; Rostovtsev, A.; Rotaru, M.; Ruiz Tabasco, J.E.; Rurikova, Z.; Rusakov, S.; Salek, D.; Salvaire, F.; Sankey, D.P.C.; Sauter, M.; Sauvan, E.; Schmidt, S.; Schmitt, S.; Schmitz, C.; Schoeffel, L.; Schoning, A.; Schultz-Coulon, H.-C.; Sefkow, F.; Shaw-West, R.N.; Sheviakov, I.; Shtarkov, L.N.; Shushkevich, S.; Sloan, T.; Smiljanic, Ivan; Smirnov, P.; Soloviev, Y.; Sopicki, P.; South, D.; Spaskov, V.; Specka, Arnd E.; Staykova, Z.; Steder, M.; Stella, B.; Straumann, U.; Sunar, D.; Sykora, T.; Tchoulakov, V.; Thompson, G.; Thompson, P.D.; Toll, T.; Tomasz, F.; Tran, T.H.; Traynor, D.; Trinh, T.N.; Truol, P.; Tsakov, I.; Tseepeldorj, B.; Tsurin, I.; Turnau, J.; Tzamariudaki, E.; Urban, K.; Valkarova, A.; Vallee, C.; Van Mechelen, P.; Vargas Trevino, A.; Vazdik, Y.; Vinokurova, S.; Volchinski, V.; Wegener, D.; Wessels, M.; Wissing, Ch.; Wunsch, E.; Yeganov, V.; Zacek, J.; Zalesak, J.; Zhang, Z.; Zhelezov, A.; Zhokin, A.; Zhu, Y.C.; Zimmermann, T.; Zohrabyan, H.; Zomer, F.

    2008-01-01

    A search for excited electrons is performed using the full $e^{\\pm}p$ data sample collected by the H1 experiment at HERA, corresponding to a total luminosity of 475 pb$^{-1}$. The electroweak decays of excited electrons ${e}^{*}\\to{e}{\\gamma}$, ${e}^{*}\\to{e}Z$ and ${e}^{*}{\\to}\

  12. Photoluminescence and photoluminescence excitation spectra of GaAs grown directly on Si

    Science.gov (United States)

    Zemon, S.; Shastry, S. K.; Norris, P.; Jagannath, C.; Lambert, G.

    1986-05-01

    The photoluminescence of GaAs/Si grown by OMCVD has been analyzed as a function of temperature and the dominant high temperature line identified as a conduction-band-to-valence-band transition. Photoluminescence excitation spectra indicate that the transition is excitonic at 4.2 K. A second line, also identified as intrinsic, dominates the spectra below 100 K. A biaxial tensile strain is proposed to account for the two intrinsic lines through a splitting of the valence band degeneracy.

  13. Transition and Electron Impact Excitation Collision Rates for O III

    Science.gov (United States)

    Tayal, S. S.; Zatsarinny, O.

    2017-12-01

    Transition probabilities, electron excitation collision strengths, and rate coefficients for a large number of O III lines over a broad wavelength range, from the infrared to ultraviolet, have been reported. The collision strengths have been calculated in the close-coupling approximation using the B-spline Breit-Pauli R-matrix method. The multiconfiguration Hartree-Fock method in combination with B-spline expansions is employed for an accurate representation of the target wave functions. The close-coupling expansion contains 202 O2+ fine-structure levels of the 2{s}22{p}2,2s2{p}3, 2{p}4,2{s}22p3s,3p,3d, 4s,4p,4d,4f,5s, and 2s2{p}33s,3p,3d configurations. The effective collision strengths are obtained by averaging electron excitation collision strengths over a Maxwellian distribution of velocities at electron temperatures ranging from 100 to 100,000 K. The calculated effective collision strengths have been reported for the 20,302 transitions between all 202 fine-structure levels. There is an overall good agreement with the recent R-matrix calculations by Storey et al. for the transitions between all levels of the ground 2{s}22{p}2 configuration, but significant discrepancies have been found with Palay et al. for transitions to the 2{s}22{p}2 1 S 0 level. Line intensity ratios between the optical lines arising from the 2{s}22{p}2{}3{P}{0,1,2} - 1 D 2 transitions have been compared with other calculations and observations from the photoionized gaseous nebulae, and good agreement is found. The present calculations provide the most complete and accurate data sets, which should allow a more detailed treatment of the available measured spectra from different ground and space observatories.

  14. Theoretical studies of atomic and quasiatomic excitations by electron and ion impact

    International Nuclear Information System (INIS)

    Kam, K.F.

    1999-09-01

    Electron emission from ion induced excitations of Ca, Sc, Ti and V metal surfaces and from electron impact on transition metal oxides CoO and TiO 2 has been studied in this thesis. Both the autoionising emission from sputtered atoms and the 3p→3d and 3s→3d excitations in the oxides reveal strong atomic features. The work has involved explaining these spectra in an atomic approach, via the use of atomic structure calculations, cross section studies and empirical/semi-empirical analyses. The other aspect of this work involves extension of current theories of electron-atom scattering in the high electron energy impact regime. Overall it is shown that much can be learned about some solid-state spectra by relating them to atomic phenomena. (author)

  15. Periodicity-Free Unfolding Method of Electronic Energy Spectra

    Science.gov (United States)

    Kosugi, Taichi; Nishi, Hirofumi; Kato, Yasuyuki; Matsushita, Yu-ichiro

    2017-12-01

    We propose a novel periodicity-free unfolding method of electronic energy spectra. Our new method solves the serious problem that a calculated electronic band structure strongly depends on the choice of the simulation cell, i.e., primitive cell or supercell. The present method projects the electronic states onto the free-electron states, giving rise to plane-wave unfolded spectra. Using the method, the energy spectra can be calculated as a quantity independent of the choice of the simulation cell. We examine the unfolded energy spectra in detail for the following three models and clarify the validity of our method: a one-dimensional two-chain model, monolayer graphene, and twisted bilayer graphene. We also discuss the relation between our present method and the spectra observed in angle-resolved photoemission spectroscopy (ARPES) experiments.

  16. Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer

    Science.gov (United States)

    Tiwari, Vivek; Jonas, David M.

    2018-02-01

    Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

  17. Discernment of lint trash in raw cotton using multivariate analysis of excitation-emission luminescence spectra

    Science.gov (United States)

    Excitation-Emission luminescence spectra of basic (pH 12.5) phosphate buffer solution extracts were used to distinguish among botanical components of trash within seed cotton. All components were separated from whole plants removed from a field in southern New Mexico. Unfolded Principal Component An...

  18. Excitation spectra of an effective d-wave model for cuprate superconductivity

    NARCIS (Netherlands)

    Yamaguchi, M; Ohta, Y; Eder, R

    An exact-diagonalization technique on finite-size clusters is used to study the ground states and some excitation spectra of the two-dimensional effective Fermi-liquid model derived from numerical studies of the t-J model. We show that there is actually a reasonable range of parameter values where

  19. Modification of Optical Properties of Seawater Exposed to Oil Contaminants Based on Excitation-Emission Spectra

    Science.gov (United States)

    Baszanowska, E.; Otremba, Z.

    2015-10-01

    The optical behaviour of seawater exposed to a residual amount of oil pollution is presented and a comparison of the fluorescence spectra of oil dissolved in both n-hexane and seawater is discussed based on excitation-emission spectra. Crude oil extracted from the southern part of the Baltic Sea was used to characterise petroleum properties after contact with seawater. The wavelength-independent fluorescence maximum for natural seawater and seawater artificially polluted with oil were determined. Moreover, the specific excitation-emission peaks for natural seawater and polluted water were analysed to identify the natural organic matter composition. It was found that fluorescence spectra identification is a promising method to detect even an extremely low concentration of petroleum residues directly in the seawater. In addition, alien substances disturbing the fluorescence signatures of natural organic substances in a marine environment is also discussed.

  20. 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.

  1. Lifetime-vibrational interference effects in resonantly excited x-ray emission spectra of CO

    Energy Technology Data Exchange (ETDEWEB)

    Skytt, P.; Glans, P.; Gunnelin, K. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    The parity selection rule for resonant X-ray emission as demonstrated for O{sub 2} and N{sub 2} can be seen as an effect of interference between coherently excited degenerate localized core states. One system where the core state degeneracy is not exact but somewhat lifted was previously studied at ALS, namely the resonant X-ray emission of amino-substituted benzene (aniline). It was shown that the X-ray fluorescence spectrum resulting from excitation of the C1s at the site of the {open_quotes}aminocarbon{close_quotes} could be described in a picture separating the excitation and the emission processes, whereas the spectrum corresponding to the quasi-degenerate carbons could not. Thus, in this case it was necessary to take interference effects between the quasi-degenerate intermediate core excited states into account in order to obtain agreement between calculations and experiment. The different vibrational levels of core excited states in molecules have energy splittings which are of the same order of magnitude as the natural lifetime broadening of core excitations in the soft X-ray range. Therefore, lifetime-vibrational interference effects are likely to appear and influence the band shapes in resonant X-ray emission spectra. Lifetime-vibrational interference has been studied in non-resonant X-ray emission, and in Auger spectra. In this report the authors discuss results of selectively excited soft X-ray fluorescence spectra of molecules, where they focus on lifetime-interference effects appearing in the band shapes.

  2. The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups

    Science.gov (United States)

    Baryshnikov, G. V.; Minaeva, V. A.; Minaev, B. F.; Grigoras, M.

    2018-01-01

    We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the alternation of single, double, and triple bonds in accordance with the character of bonding and antibonding in the lowest vacant molecular orbital. The gradual introduction of additional phenylethynyl groups does not cause frequency shifts in the IR spectra of the molecules under study, but significantly affects the intensity of the corresponding IR bands. A similar effect is also observed in the electronic-absorption spectra of these compounds. This can be used for optical tuning of triphenylamines as promising materials for organic light-emitting diodes and solar cells.

  3. Wide-field microscopic FRET imaging using simultaneous spectral unmixing of excitation and emission spectra.

    Science.gov (United States)

    Du, Mengyan; Zhang, Lili; Xie, Shusen; Chen, Tongsheng

    2016-07-11

    Simultaneous spectral unmixing of excitation and emission spectra (ExEm unmixing) has the inherent ability to resolve donor emission, fluorescence resonance energy transfer (FRET)-sensitized acceptor emission and directly excited acceptor emission. We here develop an ExEm unmixing-based quantitative FRET measurement method (EES-FRET) independent of excitation intensity and detector parameter setting. The ratio factor (rK), predetermined using a donor-acceptor tandem construct, of total acceptor absorption to total donor absorption in excitation wavelengths used is introduced for determining the concentration ratio of acceptor to donor. We implemented EES-FRET method on a wide-field microscope to image living cells expressing tandem FRET constructs with different donor-acceptor stoichiometry.

  4. Electronic excitation in ion-atom collisions

    International Nuclear Information System (INIS)

    Rodriguez, V.D.; Miraglia, J.E.

    1988-01-01

    Theoretical calculations for excitation of hydrogen-like atoms by ion impact at high and intermediate energies, are presented. Impulsive and eikonal wave functions are employed, both normalized. It is studied the dependence on energy and projectil charge (saturation) of cross sections, compared to experimental results. (A.C.A.S.) [pt

  5. Emission and excitation spectra of Ce3+ and Pr3+ ions in hexafluoroelpasolite lattices.

    Science.gov (United States)

    Duan, Chang-Kui; Tanner, Peter A; Makhov, Vladimir; Khaidukov, Nicholas

    2011-08-18

    The emission and excitation spectra of Ce(3+) and Pr(3+) doped into the cubic host Cs(2)NaYF(6) have been recorded at room temperature and ∼10 K using synchrotron radiation. The two 5d(1) T(2g) states of Ce(3+) have been located from the excitation spectra, whereas the E(g) state is placed above the host band gap. Decay measurements of the 5d(1) → 4f(1) Ce(3+) emission, and spectra collected using selective excitation, indicate the occupation of more than one type of site by Ce(3+) in this host lattice. By contrast, the location of features in the 4f(1)5d(1) → 4f(2) emission of Pr(3+) is independent of the excitation wavelength. Assignments are presented for some of the 4f(1)5d(1) levels and for the Pr(3+)-F(-) charge transfer band. The 5d emission lifetimes for Ce(3+) and Pr(3+) in the Cs(2)NaYF(6) host are 42 and 29 ± 1 ns, respectively, and are not temperature-dependent. © 2011 American Chemical Society

  6. "Parallel factor analysis of multi-excitation ultraviolet resonance Raman spectra for protein secondary structure determination".

    Science.gov (United States)

    Oshokoya, Olayinka O; JiJi, Renee D

    2015-09-10

    Protein secondary structural analysis is important for understanding the relationship between protein structure and function, or more importantly how changes in structure relate to loss of function. The structurally sensitive protein vibrational modes (amide I, II, III and S) in deep-ultraviolet resonance Raman (DUVRR) spectra resulting from the backbone C-O and N-H vibrations make DUVRR a potentially powerful tool for studying secondary structure changes. Experimental studies reveal that the position and intensity of the four amide modes in DUVRR spectra of proteins are largely correlated with the varying fractions of α-helix, β-sheet and disordered structural content of proteins. Employing multivariate calibration methods and DUVRR spectra of globular proteins with varying structural compositions, the secondary structure of a protein with unknown structure can be predicted. A disadvantage of multivariate calibration methods is the requirement of known concentration or spectral profiles. Second-order curve resolution methods, such as parallel factor analysis (PARAFAC), do not have such a requirement due to the "second-order advantage." An exceptional feature of DUVRR spectroscopy is that DUVRR spectra are linearly dependent on both excitation wavelength and secondary structure composition. Thus, higher order data can be created by combining protein DUVRR spectra of several proteins collected at multiple excitation wavelengths to give multi-excitation ultraviolet resonance Raman data (ME-UVRR). PARAFAC has been used to analyze ME-UVRR data of nine proteins to resolve the pure spectral, excitation and compositional profiles. A three factor model with non-negativity constraints produced three unique factors that were correlated with the relative abundance of helical, β-sheet and poly-proline II dihedral angles. This is the first empirical evidence that the typically resolved "disordered" spectrum represents the better defined poly-proline II type structure

  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. Predissociation and Quenching Dynamics of Electronically Excited Hydroxyl Radicals

    National Research Council Canada - National Science Library

    Lester, Marsha

    2004-01-01

    .... Significant progress has been made on three different fronts: (1) simulation of ultraviolet emission data from the Space Shuttle's thruster plume as originating from solar-induced and collision-induced electronic excitation of hydroxyl radicals; (2...

  9. Laser-excited spectra of Lu2SiO5:Ce scintillator

    International Nuclear Information System (INIS)

    Liu Bo; Gu Mu; Qi Zeming; Shi Chaoshu; Yin, Min; Ren Guohao

    2007-01-01

    The emission spectra of Lu 2 SiO 5 :Ce single crystal under the excitation of 266 nm laser were investigated. The emission spectra of LSO single crystal show no temperature quenching from 20 to 300 K, under the excitation of 266 nm laser with 2 mJ pulse energy. With rising temperature, the Ce1 emission is slightly decreased, while the Ce2 emission is slightly increased. These results show the emissions of Ce1 and Ce2 is not only dependent on the concentration ratio but also influenced by the possible energy transfer processes, including Ce1 to Ce2, intrinsic STHs to Ce2 and the phonon-assisted transfer processes. The spectral thermal broadening and the spectral overlap become evident at high temperature, leading to the enhancement of energy transfer. When the excitation power lowers, the ratio of Ce1 and Ce2 emission increases, and is close to the Xe lamp ultraviolet (UV) excitation, suggesting that the energy transfer from Ce1 center to Ce2 center may be also dependent on the excitation power

  10. Excitation-emission spectra and fluorescence quantum yields for fresh and aged biogenic secondary organic aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hyun Ji; Laskin, Alexander; Laskin, Julia; Nizkorodov, Sergey A.

    2013-05-10

    Certain biogenic secondary organic aerosols (SOA) become absorbent and fluorescent when exposed to reduced nitrogen compounds such as ammonia, amines and their salts. Fluorescent SOA may potentially be mistaken for biological particles by detection methods relying on fluorescence. This work quantifies the spectral distribution and effective quantum yields of fluorescence of SOA generated from two monoterpenes, limonene and a-pinene, and two different oxidants, ozone (O3) and hydroxyl radical (OH). The SOA was generated in a smog chamber, collected on substrates, and aged by exposure to ~100 ppb ammonia vapor in air saturated with water vapor. Absorption and excitation-emission matrix (EEM) spectra of aqueous extracts of aged and control SOA samples were measured, and the effective absorption coefficients and fluorescence quantum yields (~0.005 for 349 nm excitation) were determined from the data. The strongest fluorescence for the limonene-derived SOA was observed for excitation = 420+- 50 nm and emission = 475 +- 38 nm. The window of the strongest fluorescence shifted to excitation = 320 +- 25 nm and emission = 425 +- 38 nm for the a-pinene-derived SOA. Both regions overlap with the excitation-emission matrix (EEM) spectra of some of the fluorophores found in primary biological aerosols. Our study suggests that, despite the low quantum yield, the aged SOA particles should have sufficient fluorescence intensities to interfere with the fluorescence detection of common bioaerosols.

  11. Photophysical behavior of doubly bridged d7-d7 metal-metal bonded compounds - The crystal structure and the excited- and ground-state electronic spectra of Re2(CO)6(dmpm)2 (dmpm = bis/dimethylphosphino/ methane)

    Science.gov (United States)

    Milder, Steven J.; Castellani, Michael P.; Weakley, Timothy J. R.; Tyler, David R.; Miskowski, Vincent M.; Stiegman, A. E.

    1990-01-01

    Re2(CO)6(dmpm)2 shows photophysical behavior in a rigid medium that differs dramatically from that observed in fluid solution. In a hydrocarbon glass at 77 K, metal-metal bond homolysis is suppressed and an intense phosphorescence is observed. The transient absorption spectrum, which shows only weak transitions to the red of the ground state 1(sigma-sigma asterisk) transition, permits assignment of the emitting state to a 3(sigma-sigma asterisk) transition. The crystal structure of Re2(CO)6(dmpm)2 is also reported. The ground-state electronic structure is discussed relative to the structural data.

  12. A ballistic transport model for electronic excitation following particle impact

    Science.gov (United States)

    Hanke, S.; Heuser, C.; Weidtmann, B.; Wucher, A.

    2018-01-01

    We present a ballistic model for the transport of electronic excitation energy induced by keV particle bombardment onto a solid surface. Starting from a free electron gas model, the Boltzmann transport equation (BTE) is employed to follow the evolution of the temporal and spatial distribution function f (r → , k → , t) describing the occupation probability of an electronic state k → at position r → and time t. Three different initializations of the distribution function are considered: i) a thermal distribution function with a locally and temporally elevated electron temperature, ii) a peak excitation at a specific energy above the Fermi level with a quasi-isotropic distribution in k-space and iii) an anisotropic peak excitation with k-vectors oriented in a specific transport direction. While the first initialization resembles a distribution function which may, for instance, result from electronic friction of moving atoms within an ion induced collision cascade, the peak excitation can in principle result from an autoionization process after excitation in close binary collisions. By numerically solving the BTE, we study the electronic energy exchange along a one dimensional transport direction to obtain a time and space resolved excitation energy distribution function, which is then analyzed in view of general transport characteristics of the chosen model system.

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

    International Nuclear Information System (INIS)

    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. 12 refs., 9 figs

  14. X-ray spectra of He-like ions of Ga and Ge, excited in the low-inductance spark plasma

    International Nuclear Information System (INIS)

    Aglitsky, E.V.; Antsiferov, P.S.; Panin, A.M.

    1984-01-01

    The spectra of Ga XXX and Ge XXXI ions in the interval 1.2-1.4 A excited in the low-inductance vacuum spark plasma have been obtained for the first time. The resonance line 1s 2 -1s2p of Ga XXX and Ge XXXI and a group of satellites, corresponding to transitions in Ga XXIX and Ge XXX can be seen distinctly in the spectra. The spectra were obtained by an electronic-optical image-intensifier tube for one discharge. (orig.)

  15. Simulation of statistical γ-spectra of highly excited rare earth nuclei

    International Nuclear Information System (INIS)

    Schiller, A.; Munos, G.; Guttormsen, M.; Bergholt, L.; Melby, E.; Rekstad, J.; Siem, S.; Tveter, T.S.

    1997-05-01

    The statistical γ-spectra of highly excited even-even rare earth nuclei are simulated applying appropriate level density and strength function to a given nucleus. Hindrance effects due to K-conservation are taken into account. Simulations are compared to experimental data from the 163 Dy( 3 He,α) 162 Dy and 173 Yb( 3 He,α) 172 Yb reactions. The influence of the K quantum number at higher energies is discussed. 21 refs., 7 figs., 2 tabs

  16. Electron-impact excitation of ions

    International Nuclear Information System (INIS)

    Crandall, D.H.

    1981-01-01

    A review of electron-ion beam experiments is given. Techniques, difficulties, and present trends in this area are discussed. Measured cross sections are compared with theoretical results and the current level of agreement is assessed. 74 references

  17. Classification of a Supersolid: Trial Wavefunctions, Symmetry Breakings and Excitation Spectra

    Science.gov (United States)

    Chen, Yu; Ye, Jinwu; Tian, Guangshan

    2012-11-01

    A state of matter is characterized by its symmetry breaking and elementary excitations. A supersolid is a state which breaks both translational symmetry and internal U(1) symmetry. Here, we review some past and recent works in phenomenological Ginsburg-Landau theories, ground state trial wavefunctions and microscopic numerical calculations. We also write down a new effective supersolid Hamiltonian on a lattice. The eigenstates of the Hamiltonian contains both the ground state wavefunction and all the excited states (supersolidon) wavefunctions. We contrast various kinds of supersolids in both continuous systems and on lattices, both condensed matter and cold atom systems. We provide additional new insights in studying their order parameters, symmetry breaking patterns, the excitation spectra and detection methods.

  18. Electronic-excitation decay kinetics in disordered media: Independent-modes approximation

    International Nuclear Information System (INIS)

    Vugmeister, B.E.; Lax, M.

    1992-01-01

    An approach to the theory of electron energy transport between randomly situated donors, based on expanding the kinetic equations valid for fixed donor space positions into a spatial Fourier series and neglecting the interaction betwen different Fourier components, is proposed. The decay of occupancy of donor sites due to excitation migration is obtained for all time scales, for the case of dipole-dipole interaction between donors. The effect of back migration to the initial donor is included and a reasonable value for the stationary diffusion coefficient is obtained. The present approach yields an adequate dependence of diffusion coefficients on the cross-relaxation form factor in inhomogeneously broadened excitation spectra

  19. Dissociative Excitation of Acetylene Induced by Electron Impact: Excitation-emission Cross-sections

    Energy Technology Data Exchange (ETDEWEB)

    Országh, Juraj; Danko, Marián; Čechvala, Peter; Matejčík, Štefan, E-mail: matejcik@fmph.uniba.sk [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Mlynská dolina F-2, 842 48 Bratislava (Slovakia)

    2017-05-20

    The optical emission spectrum of acetylene excited by monoenergetic electrons was studied in the range of 190–660 nm. The dissociative excitation and dissociative ionization associated with excitation of the ions initiated by electron impact were dominant processes contributing to the spectrum. The spectrum was dominated by the atomic lines (hydrogen Balmer series, carbon) and molecular bands (CH(A–X), CH(B–X), CH{sup +}(B–A), and C{sub 2}). Besides the discrete transitions, we have detected the continuum emission radiation of ethynyl radical C{sub 2}H(A–X). For most important lines and bands of the spectrum we have measured absolute excitation-emission cross sections and determined the energy thresholds of the particular dissociative channels.

  20. Solvent-induced shifts in electronic spectra of uracil.

    Science.gov (United States)

    DeFusco, Albert; Ivanic, Joseph; Schmidt, Michael W; Gordon, Mark S

    2011-05-12

    Highly accurate excitation spectra are predicted for the low-lying n-π* and π-π* states of uracil for both the gas phase and in water employing the complete active space self-consistent field (CASSCF) and multiconfigurational quasidegenerate perturbation theory (MCQDPT) methods. Implementation of the effective fragment potential (EFP) solvent method with CASSCF and MCQDPT enables the prediction of highly accurate solvated spectra, along with a direct interpretation of solvent shifts in terms of intermolecular interactions between solvent and solute. Solvent shifts of the n-π* and π-π* excited states arise mainly from a change in the electrostatic interaction between solvent and solute upon photoexcitation. Polarization (induction) interactions contribute about 0.1 eV to the solvent-shifted excitation. The blue shift of the n-π* state is found to be 0.43 eV and the red shift of the π-π* state is found to be -0.26 eV. Furthermore, the spectra show that in solution the π-π* state is 0.4 eV lower in energy than the n-π* state.

  1. Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.

    Science.gov (United States)

    Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael

    2015-06-28

    The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future.

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

    International Nuclear Information System (INIS)

    Rajkovic, Ivan

    2008-01-01

    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.)

  3. 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 ...

  4. 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.)

  5. Electron-driven excitations and dissociation of molecules

    Energy Technology Data Exchange (ETDEWEB)

    Miller, Greg [Univ. of California, Davis, CA (United States); Orel, Ann E. [Univ. of California, Davis, CA (United States)

    2015-02-13

    This program studied how energy is interchanged in electron and photon collisions with molecules leading to ex-citation and dissociation. Modern ab initio techniques, both for the photoionization and electron scattering, and the subsequent nuclear dynamics studies, are used to accurately treat these problems. This work addresses vibrational ex-citation and dissociative attachment following electron impact, and the dynamics following inner shell photoionzation. These problems are ones for which a full multi-dimensional treatment of the nuclear dynamics is essential and where non-adiabatic effects are expected to be important.

  6. Intermediate energy electron impact excitation of composite vibrational modes in phenol

    Energy Technology Data Exchange (ETDEWEB)

    Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 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, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 5001 (Australia); Lopes, M. C. A.; Nixon, K. L. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, Minas Gerais (Brazil); Oliveira, E. M. de; Lima, M. A. P. [Instituto de Física ‘Gleb Wataghin,’ Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (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, C.P. 66318, 05315-970 São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, C.P. 19044, 81531-990 Curitiba, Paraná (Brazil); Silva, G. B. da [Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2015-05-21

    We report differential cross section results from an experimental investigation into the electron impact excitation of a number of the low-lying composite (unresolved) vibrational modes in phenol (C{sub 6}H{sub 5}OH). The measurements were carried out at incident electron energies in the range 15–40 eV and for scattered-electron angles in the range 10–90°. The energy resolution of those measurements was typically ∼80 meV. Calculations, using the GAMESS code, were also undertaken with a B3LYP/aug-cc-pVDZ level model chemistry, in order to enable us to assign vibrational modes to the features observed in our energy loss spectra. To the best of our knowledge, the present cross sections are the first to be reported for vibrational excitation of the C{sub 6}H{sub 5}OH molecule by electron impact.

  7. 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.

  8. 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.

  9. 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.

  10. Coherence in electron-impact excitation of helium

    International Nuclear Information System (INIS)

    Batelaan, Hermanus.

    1991-01-01

    This thesis describes an experimental study into the electron-impact excitation to the 3 3 P, 3 1 D and 3 3 D states of Helium. The scattered electron and the photon, emitted by the excited atom, are measured in coincidence. The parameters, which can be varied, are the scattering angle and the kinetic energy of the projectile. Two parameters, which are used to characterize the excited state, are the angular momentum transferred to the atom, L perpendicular, and the alignment angle γ. It is shown that results of measurements on 3 1 D excitation with photon detection perpendicular to the scattering plane do not agree in the small scattering angle region with any of the model calculations currently available. Remarkable is the sign of L perpendicular, which appears to start of negatively at 60 eV. It is shown that for 3 3 P excitation the predicted large value of γ is indeed found experimentally. This supports the suggestion that exchange scattering is underestimated in model calculations for 1 P excitation. Another result is that for 1 P and 3 P excitation the behaviour of L perpendicular as a function of the scattering angle can be related at different impact energies with the help of a partial wave expansion. A scaling relation can be formulated for the behaviour of L perpendicular. The influence of a negative ion resonance to excitation of the 3 3 D state is investigated. Both in coincidence and non-coincidence measurements the presence of the resonance yields information on both the direct and indirect excitation of the 3 3 D state. It is shown that the coincident measurement gives an unique opportunity to determine the excited 3 3 D state completely. Results of measurements with photon detection in the scattering plane are given. They supplement previous 3 1 D and 3 3 D results and allow physical parameters, such as L perpendicular and γ, to be obtained. (H.W.). 132 refs.; 20 figs.; 18 tabs

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

    DEFF Research Database (Denmark)

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

    2014-01-01

    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...... nm. We argue that excitation of this mode, featuring very strong absorption, has a crucial role in experimental realizations of non-resonant light absorption by ultra-sharp convex grooves with fabrication-induced asymmetry. The occurrence of the antisymmetric GSP mode along with the fundamental GSP...

  12. Effects of excited state mixing on transient absorption spectra in dimers Application to photosynthetic light-harvesting complex II

    CERN Document Server

    Valkunas, L; Trinkunas, G; Müller, M G; Holzwarth, A R

    1999-01-01

    The excited state mixing effect is taken into account considering the difference spectra of dimers. Both the degenerate (homo) dimer as well as the nondegenerate (hetero) dimer are considered. Due to the higher excited state mixing with the two-exciton states in the homodimer, the excited state absorption (or the difference spectrum) can be strongly affected in comparison with the results obtained in the Heitler-London approximation. The difference spectrum of the heterodimer is influenced by two resonance effects (i) mixing of the ground state optical transitions of both monomers in the dimer and (ii) mixing of the excited state absorption of the excited monomer with the ground state optical transition in the nonexcited monomer. These effects have been tested by simulating the difference absorption spectra of the light-harvesting complex of photosystem II (LHC II) experimentally obtained with the 60 fs excitation pulses at zero delay times and various excitation wavelengths. The pairs of coupled chlorophylls...

  13. Characterization of excited-state reactions with instant spectra of fluorescence kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Tomin, Vladimir I., E-mail: tomin@apsl.edu.pl; Ushakou, Dzmitryi V.

    2015-10-15

    Comprehensible knowledge of the excited-state proton transfer processes in organic compounds is overwhelmingly important not only for physics, but also chemistry and Life Sciences, since they play a key role in main processes of photosynthesis and functioning of biological organisms. Moreover compounds with Excited-State Intramolecular Proton Transfer (ESIPT) are in the focus of the interest of scientists throughout the world, because dual fluorescence spectra of such objects corresponding to two forms of molecular structure (normal and photoproduct) are very sensitive to characteristics of molecular microenvironment. This property allows to use such substances as fluorescent probes for diverse applications in chemistry and Life Sciences. But at the same time studying of proton transfer processes is not simple, because this process is characterized by extremely fast times (on picoseconds time scale and less order) and very often contribution of reverse reactions is essentially complicates an interpretation of observed properties of dual fluorescence. Hence, understanding of a role of reversible reactions is crucial for a comprehensive description of all processes accompanying excited state reactions. We discuss new approach for treatment ESIPT reaction on the basis of experimentally measured instant spectra of dual fluorescence and temporal behavior of ratiometric signal of normal to tautomer form intensities. Simple analytical expressions show in transparent way how to distinguish a degree of reverse reaction contribution to ratiometric signal. A validation of the approach under consideration is fulfilled with two different flavonols – 3-hydroxyflavone and 4′-(Dimethylamino)-3-hydroxyflavone – representing two extreme cases in affecting reversible reaction on dual emission. A comparing of new approach and traditional method when we analyze kinetics of separate the N* and T* fluorescence bands decays, has been carried out. - Highlights: • The excited

  14. Characterization of excited-state reactions with instant spectra of fluorescence kinetics

    International Nuclear Information System (INIS)

    Tomin, Vladimir I.; Ushakou, Dzmitryi V.

    2015-01-01

    Comprehensible knowledge of the excited-state proton transfer processes in organic compounds is overwhelmingly important not only for physics, but also chemistry and Life Sciences, since they play a key role in main processes of photosynthesis and functioning of biological organisms. Moreover compounds with Excited-State Intramolecular Proton Transfer (ESIPT) are in the focus of the interest of scientists throughout the world, because dual fluorescence spectra of such objects corresponding to two forms of molecular structure (normal and photoproduct) are very sensitive to characteristics of molecular microenvironment. This property allows to use such substances as fluorescent probes for diverse applications in chemistry and Life Sciences. But at the same time studying of proton transfer processes is not simple, because this process is characterized by extremely fast times (on picoseconds time scale and less order) and very often contribution of reverse reactions is essentially complicates an interpretation of observed properties of dual fluorescence. Hence, understanding of a role of reversible reactions is crucial for a comprehensive description of all processes accompanying excited state reactions. We discuss new approach for treatment ESIPT reaction on the basis of experimentally measured instant spectra of dual fluorescence and temporal behavior of ratiometric signal of normal to tautomer form intensities. Simple analytical expressions show in transparent way how to distinguish a degree of reverse reaction contribution to ratiometric signal. A validation of the approach under consideration is fulfilled with two different flavonols – 3-hydroxyflavone and 4′-(Dimethylamino)-3-hydroxyflavone – representing two extreme cases in affecting reversible reaction on dual emission. A comparing of new approach and traditional method when we analyze kinetics of separate the N* and T* fluorescence bands decays, has been carried out. - Highlights: • The excited

  15. Excitation and emission spectra of rubidium in rare-gas thin-films.

    Science.gov (United States)

    Gerhardt, Ilja; Sin, Kyungseob; Momose, Takamasa

    2012-07-07

    To understand the optical properties of atoms in solid state matrices, the absorption, excitation, and emission spectra of rubidium doped thin-films of argon, krypton, and xenon were investigated in detail. A two-dimensional spectral analysis extends earlier reports on the excitation and emission properties of rubidium in rare-gas hosts. We found that the doped crystals of krypton and xenon exhibit a simple absorption-emission relation, whereas rubidium in argon showed more complicated spectral structures. Our sample preparation employed in the present work yielded different results for the Ar crystal, but our peak positions were consistent with the prediction based on the linear extrapolation of Xe and Kr data. We also observed a bleaching behavior in rubidium excitation spectra, which suggests a population transfer from one to another spectral feature due to hole-burning. The observed optical response implies that rubidium in rare-gas thin-films is detectable with extremely high sensitivity, possibly down to a single atom level, in low concentration samples.

  16. Electronic and vibrational circular dichroism spectra of (R)-(-)-apomorphine

    Energy Technology Data Exchange (ETDEWEB)

    Abbate, Sergio, E-mail: abbate@med.unibs.it [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Longhi, Giovanna; Lebon, France [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Tommasini, Matteo [Dipartimento di Chimica, Materiali e Ingegneria Chimica ' G. Natta' , Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy); Consorzio Interuniversitario per la Scienza e Tecnologia dei Materiali (INSTM), Unita di Ricerca del Politecnico di Milano (Dip. CMIC), Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2012-09-11

    Highlights: Black-Right-Pointing-Pointer ECD and VCD Spectra of (R)-(-)-apomorphine measured in various solvents. Black-Right-Pointing-Pointer DFT calculations allow to study the protonation state and conformations. Black-Right-Pointing-Pointer Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

  17. Orientation-dependent imaging of electronically excited quantum dots

    Science.gov (United States)

    Nguyen, Duc; Goings, Joshua J.; Nguyen, Huy A.; Lyding, Joseph; Li, Xiaosong; Gruebele, Martin

    2018-02-01

    We previously demonstrated that we can image electronic excitations of quantum dots by single-molecule absorption scanning tunneling microscopy (SMA-STM). With this technique, a modulated laser beam periodically saturates an electronic transition of a single nanoparticle, and the resulting tunneling current modulation ΔI(x0, y0) maps out the SMA-STM image. In this paper, we first derive the basic theory to calculate ΔI(x0, y0) in the one-electron approximation. For near-resonant tunneling through an empty orbital "i" of the nanostructure, the SMA-STM signal is approximately proportional to the electron density |φi) (x0,y0)|imaged. We then show experimentally that we can nudge quantum dots on the surface and roll them, thus imaging excited state electronic structure of a single quantum dot at different orientations. We use density functional theory to model ODMs at various orientations, for qualitative comparison with the SMA-STM experiment. The model demonstrates that our experimentally observed signal monitors excited states, localized by defects near the surface of an individual quantum dot. The sub-nanometer super-resolution imaging technique demonstrated here could become useful for mapping out the three-dimensional structure of excited states localized by defects within nanomaterials.

  18. 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

  19. Fluorescence spectra of Rhodamine 6G for high fluence excitation laser radiation

    CERN Document Server

    Hung, J; Olaizola, A M

    2003-01-01

    Fluorescence spectral changes of Rhodamine 6G in ethanol and glycerol solutions and deposited as a film on a silica surface have been studied using a wide range of pumping field fluence at 532 nm at room temperature. Blue shift of the fluorescence spectra and fluorescence quenching of the dye molecule in solution are observed at high excitation fluence values. Such effects are not reported for the film sample. The effects are interpreted as the result of population redistribution in the solute-solvent molecular system induced by the high fluence field and the fluence dependence of the radiationless decay mechanism.

  20. Dissociative excitation and fragmentation of S8 by electron impact.

    Science.gov (United States)

    Brotton, S J; McConkey, J W

    2011-05-28

    The vacuum-ultraviolet emission spectrum from 136 nm to 168 nm following the dissociative excitation of a predominantly S(8) target by electron impact at 100 eV incident energy was measured. The relative cross sections for the dominant multiplets at 138.9, 142.9, 147.9, and 166.7 nm are presented. Excitation functions are shown for electron-impact energies from below threshold to 360 eV for the two most prominent emissions at 142.5 nm and 147.4 nm. Five thresholds are clearly apparent in both excitation functions. For the four highest energy channels, the energy separation between the adjacent thresholds is approximately constant and the cross sections reduce regularly as the threshold energies increase. We suggest possible fragmentation pathways of the dissociating S(8) molecule that reproduce the energies of our observed thresholds. © 2011 American Institute of Physics

  1. Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

    Science.gov (United States)

    Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

    2016-02-04

    A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

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

    Indian Academy of Sciences (India)

    Excited electronic state decomposition mechanisms of clusters of dimethylnitramine and aluminum. ANUPAM BERA and ATANU BHATTACHARYA. ∗. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India e-mail: atanub@ipc.iisc.ernet.in. MS received 5 September 2014; ...

  3. 23P excitation of helium by electron impact

    International Nuclear Information System (INIS)

    Roeder, J.; Ehrhardt, H.; Bray, I.; Fursa, D.

    1996-03-01

    We present highly accurate relative measurements of 23P excitation of helium by electron impact at 30, 40 and 50 eV. These, when normalised to the convergent close-coupling (CCC) theory at one angle, yield excellent agreement at the remaining angles. This resolves some of the outstanding discrepancies between the CCC theory and earlier measurements. (authors). 14 refs., 3 figs

  4. Vibrational excitation and vibrationally resolved electronic excitation cross sections of positron-H2 scattering

    Science.gov (United States)

    Zammit, Mark; Fursa, Dmitry; Savage, Jeremy; Bray, Igor

    2016-09-01

    Vibrational excitation and vibrationally resolved electronic excitation cross sections of positron-H2 scattering have been calculated using the single-centre molecular convergent close-coupling (CCC) method. The adiabatic-nuclei approximation was utilized to model the above scattering processes and obtain the vibrationally resolved positron-H2 scattering length. As previously demonstrated, the CCC results are converged and accurately account for virtual and physical positronium formation by coupling basis functions with large orbital angular momentum. Here vibrationally resolved integrated and differential cross sections are presented over a wide energy range and compared with previous calculations and available experiments. Los Alamos National Laboratory and Curtin University.

  5. Electronic excitation of some silicium compounds in the vacuum ultravi olet region

    International Nuclear Information System (INIS)

    Rocco, M.L.M.

    1986-01-01

    Angle-resolved electron energy-loss spectra have been measured for the tetramethylsilane, trimethylchlorosilane and dimethyldichloresilane molecules in the 5 - 300 eV energy range. The spectra have been obtained at 1 KeV incident energy, with an energy resolution of about 0.5 eV (valense region) and 0.8 eV (inner-shell region). Both the valence and core-level excitation bands can be as associated to transitions to Rydber and valence states. No dipole-allowed transition has been observed in the spectra measured in the angular range of 1 to 9 degrees (valence region) and 3 to 7 degrees (inner-shell region). (Author) [pt

  6. Excitation of bond-alternating spin-1/2 Heisenberg chains by tunnelling electrons

    International Nuclear Information System (INIS)

    Gauyacq, J-P; Lorente, N

    2014-01-01

    Inelastic electron tunneling spectra (IETS) are evaluated for spin-1/2 Heisenberg chains showing different phases of their spin ordering. The spin ordering is controlled by the value of the two different Heisenberg couplings on the two sides of each of the chain's atoms (bond-alternating chains). The perfect anti-ferromagnetic phase, i.e. a unique exchange coupling, marks a topological quantum phase transition (TQPT) of the bond-alternating chain. Our calculations show that the TQPT is recognizable in the excited states of the chain and hence that IETS is in principle capable of discriminating the phases. We show that perfectly symmetric chains, such as closed rings mimicking infinite chains, yield the same spectra on both sides of the TQPT and IETS cannot reveal the nature of the spin phase. However, for finite size open chains, both sides of the TQPT are associated with different IETS spectra, especially on the edge atoms, thus outlining the transition. (paper)

  7. Origin of low-energy lines in electron spectra of pure beta emitters

    International Nuclear Information System (INIS)

    Spalek, A.; Dragoun, O.; Rysavy, M.; Brabec, V.; Dragounova, N.

    1998-01-01

    In the electron spectra of 241 Pu and 63 Ni, line structures were found at energies below 1 keV (in addition to the continuous spectrum), ie., two complex lines at roughly 260 and 500 eV. The interpretation of this effect is as follows: The surfaces of nearly all sources used in the electron spectrometry of radionuclides contain a thin contamination layer mainly consisting of carbon and oxygen atoms. When bombarding this layer, ionization of the K shell takes place in the C and O atoms. Filling this vacancy gives rise to the emission of Auger KLL electrons corresponding to carbon and oxygen with kinetic energies of about 261 and 511 eV. The lines can be broadened due to the chemical bonding of the C and O atoms. This effect was examined in the beta spectra of the above two nuclides. Monte Carlo calculations were performed for the transport of electrons through the spectrometric source material to estimate the intensity of the KLL lines corresponding to the excitation of the carbon atoms. Lines of this type can be expected in the electron spectra of nearly any current radioactive source

  8. Projection of excited orbitals into kinetic energies of emitted electrons in resonant Si KLL Auger decays of SiF4

    International Nuclear Information System (INIS)

    Suzuki, I. H.; Kono, Y.; Ikeda, A.; Nagaoka, S.; Ouchi, T.; Ueda, K.; Takahashi, O.; Higuchi, I.; Tamenori, Y.

    2010-01-01

    Spectator resonant Auger-electron spectra have been measured in the Si 1s photoexcitation region of SiF 4 using an electron spectroscopic technique combined with undulator radiation. A transition with the highest intensity in the total ion yield spectrum, which comes from excitation of a 1s electron into the 6t 2 valence orbital, generates resonant Auger decays in which the excited electron remains predominantly in the valence orbital or is partly shaken up into a high-lying Rydberg orbital. The higher-lying peak generated through excitation into Rydberg orbitals induces resonant Auger decays in which the excited Rydberg electron is partly shaken up to a higher-lying Rydberg orbital or shaken down to a lower-lying valence molecular orbital. These findings exhibit a clear disentanglement effect among excited orbitals which are smeared out in the 1s electron excitation spectrum.

  9. Electron-impact excitation and ionization cross sections for ground state and excited helium atoms

    International Nuclear Information System (INIS)

    Ralchenko, Yu.; Janev, R.K.; Kato, T.; Fursa, D.V.; Bray, I.; Heer, F.J. de

    2008-01-01

    Comprehensive and critically assessed cross sections for the electron-impact excitation and ionization of ground state and excited helium atoms are presented. All states (atomic terms) with n≤4 are treated individually, while the states with n≥5 are considered degenerate. For the processes involving transitions to and from n≥5 levels, suitable cross section scaling relations are presented. For a large number of transitions, from both ground and excited states, convergent close coupling calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions, which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in graphical form

  10. Electron emission from materials at low excitation energies

    International Nuclear Information System (INIS)

    Urma, N.; Kijek, M.; Millar, J.J.

    1996-01-01

    Full text: An experimental system has been designed and developed with the purpose of measuring the total electron emission yield from materials at low energy excitation. In the first instance the reliability of the system was checked by measuring the total electron emission yield for a well defined surface (aluminium 99.45%). The obtained data was in the expected range given by the literature, and consequently the system will be used further for measuring the total electron yield for a range of materials with interest in the instrumentation industry. We intend to measure the total electron emission yield under electron bombardment as a function of incident electron energy up to 1200 eV, angle of incidence, state of the surface and environment to which the surface has been exposed. Dependence of emission on total electron irradiated dose is also of interest. For many practical application of the 'Secondary Electron Emission', the total electron yield is desired to be as large as possible. The above phenomenon has practical applicability in electron multiplier tube and Scanning electron microscopy - when by means of the variation of the yield of the emitted electrons one may produce visible images of small sample areas. The electron multiplier tube, is a device which utilises the above effect to detect and amplify both single particles and low currents streams of charged particles. The majority of electron tubes use electrons with low energy, hundreds of eV. Not a lot has been published in the literature about this regime and also about the emission when the impinging electrons have small energy, up to 1 KeV. The information obtained from the experimental measurements concerning the total electron emission yield is used to asses the investigated materials as a potential electron emitting surfaces or dynodes in an electron multiplier tube

  11. 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.

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

    International Nuclear Information System (INIS)

    Weyland, Marvin

    2016-01-01

    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.

  13. 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.

  14. 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.

  15. Chemical excitation of electrons: A dark path to melanoma.

    Science.gov (United States)

    Premi, Sanjay; Brash, Douglas E

    2016-08-01

    Sunlight's ultraviolet wavelengths induce cyclobutane pyrimidine dimers (CPDs), which then cause mutations that lead to melanoma or to cancers of skin keratinocytes. In pigmented melanocytes, we found that CPDs arise both instantaneously and for hours after UV exposure ends. Remarkably, the CPDs arising in the dark originate by a novel pathway that resembles bioluminescence but does not end in light: First, UV activates the enzymes nitric oxide synthase (NOS) and NADPH oxidase (NOX), which generate the radicals nitric oxide (NO) and superoxide (O2(-)); these combine to form the powerful oxidant peroxynitrite (ONOO(-)). A fragment of the skin pigment melanin is then oxidized, exciting an electron to an energy level so high that it is rarely seen in biology. This process of chemically exciting electrons, termed "chemiexcitation", is used by fireflies to generate light but it had never been seen in mammalian cells. In melanocytes, the energy transfers radiationlessly to DNA, inducing CPDs. Chemiexcitation is a new source of genome instability, and it calls attention to endogenous mechanisms of genome maintenance that prevent electronic excitation or dissipate the energy of excited states. Chemiexcitation may also trigger pathogenesis in internal tissues because the same chemistry should arise wherever superoxide and nitric oxide arise near cells that contain melanin. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. 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.)

  17. Electron impact excitation of atomic hydrogen and hydrogenic ions

    International Nuclear Information System (INIS)

    Bransden, B.H.; Noble, C.J.

    1975-12-01

    The second-order potential model of Bransden and Coleman is used to calculate total cross-sections for the excitation of the n = 2 levels of one-electron ions in the energy interval 25Z 2 to 250Z 2 eV, enabling the range of validity of the Coulomb-Born approximation to be assessed. Previously reported work on the excitation of hydrogen is corrected and extended by the inclusion of exchange effects. Good agreement is obtained with the available experimental data. (author)

  18. Phase coexistence in gallium nanoparticles controlled by electron excitation.

    Science.gov (United States)

    Pochon, S; MacDonald, K F; Knize, R J; Zheludev, N I

    2004-04-09

    In gallium nanoparticles 100 nm in diameter grown on the tip of an optical fiber from an atomic beam we observed equilibrium coexistence of gamma, beta, and liquid structural phases that can be controlled by e-beam excitation in a highly reversible and reproducible fashion. With 2 keV electrons only 1 pJ of excitation energy per nanoparticle is needed to exercise control, with the equilibrium phase achieved in less than a few tenths of a microsecond. The transformations between coexisting phases are accompanied by a continuous change in the nanoparticle film's reflectivity.

  19. 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.

  20. Imaging femtosecond laser-induced electronic excitation in glass

    International Nuclear Information System (INIS)

    Mao Xianglei; Mao, Samuel S.; Russo, Richard E.

    2003-01-01

    While substantial progress has been achieved in understanding laser ablation on the nanosecond and picosecond time scales, it remains a considerable challenge to elucidate the underlying mechanisms during femtosecond laser material interactions. We present experimental observations of electronic excitation inside a wide band gap glass during single femtosecond laser pulse (100 fs, 800 nm) irradiation. Using a femtosecond time-resolved imaging technique, we measured the evolution of a laser-induced electronic plasma inside the glass and calculated the electron number density to be on the order of 10 19 cm -3

  1. The electronic absorption spectra of some acyl azides. Molecular orbital treatment

    Science.gov (United States)

    Abu-Eittah, Rafie H.; Mohamed, Adel A.; Farag, A. M.; Al Omar, Ahmed M.

    2008-06-01

    The electronic absorption spectra of benzoyl azide and its derivatives: p-methyl, p-methoxy, p-chloro and p-nitrobenzoyl azide were investigated in different solvents. The observed spectra differ basically from the electronic spectra of aryl azides or alkyl azides. Four intense π-π * transitions were observed in the accessible UV region of the spectrum of each of the studied compounds. The contribution of charge transfer configurations to the observed transitions is rather weak. Shift of band maximum with solvent polarity is minute. On the other hand, band intensity is highly dependent on the solvent used. The observed transitions are delocalized rather than localized ones as in the case with aryl and alkyl azides. The attachment of the C dbnd O group to the azide group in acyl azides has a significant effect on the electronic structure of the molecule. The arrangements as well as energies of the molecular orbitals are different in acyl azides from those in aryl azides. The first electronic transition in phenyl azide is at 276 nm, whereas that of bezoyle azide is at 251 nm. Ab initio molecular orbital calculations using both RHF/6-311G* and B3LYP/6-31+G * levels were carried out on the ground states of the studied compounds. The wave functions of the excited states were calculated using the CIS and the AM1-CI procedures.

  2. Auger-electron spectra of radionuclides for therapy and diagnostics

    International Nuclear Information System (INIS)

    Stepanek, J.; Larsson, B.; Weinreich, R.

    1996-01-01

    The present paper documents the calculation of radiation spectra and of radial dose distribution around a point source for 24 selected radionuclides. The radionuclides were ordered into three groups: Nuclides potentially useful for therapy by emission of Auger electrons: 51 Cr, 64 Cu, 67 Ga, 73 Se, 75 Se, 77 Br, 80m Br, 94 Tc, 99m Tc, 114m In, 115m In, 123 I, 124 I, 125 I, 167 Tm, 193m Pt, and 195m Pt, nuclides potentially useful for therapy by α-particles with additional emission of Auger electrons; 212 Bi, 211 At and 255 Fm, and nuclides potentially useful for electron Auger-therapy with simultaneous PET diagnosis: 73 Se, 94 Tc and 124 I. The calculations imply strongly the development of labelled DNA-seeking compounds useful as carrier for the Auger- and Coster-Kronig electron-emitting radionuclides. (orig.)

  3. Photoexcitation of iodide ion-pyrimidine clusters above the electron detachment threshold: Intracluster electron transfer versus nucleobase-centred excitations

    Science.gov (United States)

    Matthews, Edward; Cercola, Rosaria; Mensa-Bonsu, Golda; Neumark, Daniel M.; Dessent, Caroline E. H.

    2018-02-01

    Laser photodissociation spectroscopy of the I-.thymine (I-.T) and I-.cytosine (I-.C) nucleobase clusters has been conducted for the first time across the regions above the electron detachment thresholds to explore the excited states and photodissociation channels. Although photodepletion is strong, only weak ionic photofragment signals are observed, indicating that the clusters decay predominantly by electron detachment. The photodepletion spectra of the I-.T and I-.C clusters display a prominent dipole-bound excited state (I) in the vicinity of the vertical detachment energy (˜4.0 eV). Like the previously studied I-.uracil (I-.U) cluster [W. L. Li et al., J. Chem. Phys. 145, 044319 (2016)], the I-.T cluster also displays a second excited state (II) centred at 4.8 eV, which we similarly assign to a π-π* nucleobase-localized transition. However, no distinct higher-energy absorption bands are evident in the spectra of the I-.C. Time-dependent density functional theory (TDDFT) calculations are presented, showing that while each of the I-.T and I-.U clusters displays a single dominant π-π* nucleobase-localized transition, the corresponding π-π* nucleobase transitions for I-.C are split across three separate weaker electronic excitations. I- and deprotonated nucleobase anion photofragments are observed upon photoexcitation of both I-.U and I-.T, with the action spectra showing bands (at 4.0 and 4.8 eV) for both the I- and deprotonated nucleobase anion production. The photofragmentation behaviour of the I-.C cluster is distinctive as its I- photofragment displays a relatively flat profile above the expected vertical detachment energy. We discuss the observed photofragmentation profiles of the I-.pyrimidine clusters, in the context of the previous time-resolved measurements, and conclude that the observed photoexcitations are primarily consistent with intracluster electron transfer dominating in the near-threshold region, while nucleobase-centred excitations

  4. High power electron beam accelerators for gas laser excitation

    International Nuclear Information System (INIS)

    Kelly, J.G.; Martin, T.H.; Halbleib, J.A.

    1976-06-01

    A preliminary parameter investigation has been used to determine a possible design of a high-power, relativistic electron beam, transversely excited laser. Based on considerations of present and developing pulsed power technology, broad area diode physics and projected laser requirements, an exciter is proposed consisting of a Marx generator, pulse shaping transmission lines, radially converging ring diodes and a laser chamber. The accelerator should be able to deliver approximately 20 kJ of electron energy at 1 MeV to the 10 4 cm 2 cylindrical surface of a laser chamber 1 m long and 0.3 m in diameter in 24 ns with very small azimuthal asymmetry and uniform radial deposition

  5. General theory for environmental effects on (vertical) electronic excitation energies.

    Science.gov (United States)

    Schwabe, Tobias

    2016-10-21

    Almost 70 years ago, the first theoretical model for environmental effects on electronic excitation energies has been derived. Since then, several different interpretations and refined models have been proposed for the perichromic shift of a chromophore due to its surrounding medium. Some of these models are contradictory. Here, the contributing terms are derived within the framework of long-range perturbation theory with the least approximations so far. The derivation is based on a state-specific interpretation of the interaction energies and all terms can be identified with individual properties of either the chromophore or the surroundings, respectively. Further, the much debated contribution due to transition moments coupled to the environment can be verified in the form of a non-resonant excitonic coupling to the dynamic polarizabilities in the environment. These general insights should clarify discussions and interpretations of environmental effects on electronic excitations and should foster the development of new models for the computation of these effects.

  6. Electron-lattice Interaction and Nonlinear Excitations in Cuprate Structures

    International Nuclear Information System (INIS)

    Paulsen, J.; Eschrig, H.; Drechsler, S.L.; Malek, J.

    1995-01-01

    A low temperature lattice modulation of the chains of the YBa 2 Cu 3 O 7 is considered by deriving a Hamiltonian of electron-lattice interaction from density-functional calculations for deformed lattice and solving it for the groundstate. Hubbard-type Coulomb interaction is included. The obtained groundstate is a charge-density-wave state with a pereodicity of four lattice constants and a gap for one-electron excitations of about 1eV, sensitively depending on parameters of the Hamiltonian. There are lots of polaronic and solitonic excitations with formation energies deep in the gap, which can pin the Fermi level and thus produce again metallicity of the chain. They might also contribute to pairing of holes in adjacent CuO 2 -planes. (author)

  7. Reliable modeling of the electronic spectra of realistic uranium complexes

    Science.gov (United States)

    Tecmer, Paweł; Govind, Niranjan; Kowalski, Karol; de Jong, Wibe A.; Visscher, Lucas

    2013-07-01

    We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model systems as well as the larger UVIO2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2]2+ and [UO2]+ systems as well as the active-space variant of the CR-EOMCCSD(T) method—CR-EOMCCSd(t)—for the UVIO2(saldien) molecule are investigated. The coupled cluster data were employed as benchmark to choose the "best" appropriate exchange-correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2]+ molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange-correlation functional for the [UVO2(saldien)]- with explicit inclusion of two dimethyl sulfoxide molecules are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349 (2010), 10.1021/ic902225f].

  8. Comparison of optical and electron spectra in an infra-red free electron laser

    Energy Technology Data Exchange (ETDEWEB)

    MacLeod, A.M.; Gillespie, W.A.; Martin, P.F. [Univ. of Abertay, Dundee (United Kingdom)] [and others

    1995-12-31

    Time-resolved electron and optical spectra recently acquired at the FELIX facility are presented, showing the evolution of the respective macropulses. A comparison is made between the optical power output during the macropulse and the measured power extracted from the electron beam using a simple model of the cavity losses. Data are available for a wide range of operating conditions: the wavelength range is from 9 {mu}m to 28 {mu}m and detuning are between 1/4{lambda} and 2{lambda}. The effect of rapid electron beam energy changes on the optical and electron spectra will also be discussed.

  9. Quantitative Förster resonance energy transfer efficiency measurements using simultaneous spectral unmixing of excitation and emission spectra.

    Science.gov (United States)

    Mustafa, Sanam; Hannagan, John; Rigby, Paul; Pfleger, Kevin; Corry, Ben

    2013-02-01

    Accurate quantification of Förster resonance energy transfer (FRET) using intensity-based methods is difficult due to the overlap of fluorophore excitation and emission spectra. Consequently, mechanisms are required to remove bleedthrough of the donor emission into the acceptor channel and direct excitation of the acceptor when aiming to excite only the donor fluorophores. Methods to circumvent donor bleedthrough using the unmixing of emission spectra have been reported, but these require additional corrections to account for direct excitation of the acceptor. Here we present an alternative method for robust quantification of FRET efficiencies based upon the simultaneous spectral unmixing of both excitation and emission spectra. This has the benefit over existing methodologies in circumventing the issue of donor bleedthrough and acceptor cross excitation without the need for additional corrections. Furthermore, we show that it is applicable with as few as two excitation wavelengths and so can be used for quantifying FRET efficiency in microscope images as easily as for data collected on a spectrofluorometer. We demonstrate the accuracy of the approach by reproducing efficiency values in well characterized FRET standards: HEK cells expressing a variety of linked cerulean and venus fluorescent proteins. Finally we describe simple ImageJ plugins that can be used to calculate and create images of FRET efficiencies from microscope images.

  10. 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.)

  11. R-matrix calculations for electron impact excitation and their application in astrophysical plasmas

    International Nuclear Information System (INIS)

    Liang, G Y; Badnell, N R; Zhao, G; Del Zanna, G; Mason, H E; Storey, P J

    2012-01-01

    The large number of high-resolution spectra routinely recorded in the astrophysical and fusion communities leads to the need for an extensive set of accurate baseline atomic data. The advantages of the intermediate-coupling frame transformation (ICFT) R-matrix method make it feasible to provide excitation data along iso-electronic sequences (Z ≤ 36) at the high level of accuracy afforded by the R-matrix method. The resultant data helps to overcome the longstanding shortcomings in X-ray and EUV astronomy. This is one of the key goals of the UK Atomic Processes for Astrophysical Plasmas (APAP) network.

  12. Electron plasma dynamics during autoresonant excitation of the diocotron mode

    Energy Technology Data Exchange (ETDEWEB)

    Baker, C. J., E-mail: cbaker@physics.ucsd.edu; Danielson, J. R., E-mail: jrdanielson@ucsd.edu; Hurst, N. C., E-mail: nhurst@physics.ucsd.edu; Surko, C. M., E-mail: csurko@ucsd.edu [Physics Department, University of California, San Diego, 9500 Gilman Drive, La Jolla, California 92093 (United States)

    2015-02-15

    Chirped-frequency autoresonant excitation of the diocotron mode is used to move electron plasmas confined in a Penning-Malmberg trap across the magnetic field for advanced plasma and antimatter applications. Plasmas of 10{sup 8} electrons, with radii small compared to that of the confining electrodes, can be moved from the magnetic axis to ≥90% of the electrode radius with near unit efficiency and reliable angular positioning. Translations of ≥70% of the wall radius are possible for a wider range of plasma parameters. Details of this process, including phase and displacement oscillations in the plasma response and plasma expansion, are discussed, as well as possible extensions of the technique.

  13. High-resolution, label-free imaging of living cells with direct electron-beam-excitation-assisted optical microscopy.

    Science.gov (United States)

    Nawa, Yasunori; Inami, Wataru; Lin, Sheng; Kawata, Yoshimasa; Terakawa, Susumu

    2015-06-01

    High spatial resolution microscope is desired for deep understanding of cellular functions, in order to develop medical technologies. We demonstrate high-resolution imaging of un-labelled organelles in living cells, in which live cells on a 50 nm thick silicon nitride membrane are imaged by autofluorescence excited with a focused electron beam through the membrane. Electron beam excitation enables ultrahigh spatial resolution imaging of organelles, such as mitochondria, nuclei, and various granules. Since the autofluorescence spectra represent molecular species, this microscopy allows fast and detailed investigations of cellular status in living cells.

  14. Fluorescence Excitation-Emission Matrix Regional Integration to Quantify Spectra for Dissolved Organic Matter

    Science.gov (United States)

    Chen, W.; Westerhoff, P.; Leenheer, J.A.; Booksh, K.

    2003-01-01

    Excitation-emission matrix (EEM) fluorescence spectroscopy has been widely used to characterize dissolved organic matter (DOM) in water and soil. However, interpreting the >10,000 wavelength-dependent fluorescence intensity data points represented in EEMs has posed a significant challenge. Fluorescence regional integration, a quantitative technique that integrates the volume beneath an EEM, was developed to analyze EEMs. EEMs were delineated into five excitation-emission regions based on fluorescence of model compounds, DOM fractions, and marine waters or freshwaters. Volumetric integration under the EEM within each region, normalized to the projected excitation-emission area within that region and dissolved organic carbon concentration, resulted in a normalized region-specific EEM volume (??i,n). Solid-state carbon nuclear magnetic resonance (13C NMR), Fourier transform infrared (FTIR) analysis, ultraviolet-visible absorption spectra, and EEMs were obtained for standard Suwannee River fulvic acid and 15 hydrophobic or hydrophilic acid, neutral, and base DOM fractions plus nonfractionated DOM from wastewater effluents and rivers in the southwestern United States. DOM fractions fluoresced in one or more EEM regions. The highest cumulative EEM volume (??T,n = ????i,n) was observed for hydrophobic neutral DOM fractions, followed by lower ??T,n values for hydrophobic acid, base, and hydrophilic acid DOM fractions, respectively. An extracted wastewater biomass DOM sample contained aromatic protein- and humic-like material and was characteristic of bacterial-soluble microbial products. Aromatic carbon and the presence of specific aromatic compounds (as indicated by solid-state 13C NMR and FTIR data) resulted in EEMs that aided in differentiating wastewater effluent DOM from drinking water DOM.

  15. State preparation and excited electronic and vibrational behavior in hemes.

    Science.gov (United States)

    Challa, J Reddy; Gunaratne, Tissa C; Simpson, M Cather

    2006-10-12

    The temporally overlapping, ultrafast electronic and vibrational dynamics of a model five-coordinate, high-spin heme in a nominally isotropic solvent environment has been studied for the first time with three complementary ultrafast techniques: transient absorption, time-resolved resonance Raman Stokes, and time-resolved resonance Raman anti-Stokes spectroscopies. Vibrational dynamics associated with an evolving ground-state species dominate the observations. Excitation into the blue side of the Soret band led to very rapid S2 --> S1 decay (sub-100 fs), followed by somewhat slower (800 fs) S1 --> S0 nonradiative decay. The initial vibrationally excited, non-Boltzmann S0 state was modeled as shifted to lower energy by 300 cm(-1) and broadened by 20%. On a approximately 10 ps time scale, the S0 state evolved into its room-temperature, thermal distribution S0 profile largely through VER. Anti-Stokes signals disappear very rapidly, indicating that the vibrational energy redistributes internally in about 1-3 ps from the initial accepting modes associated with S1 --> S0 internal conversion to the rest of the macrocycle. Comparisons of anti-Stokes mode intensities and lifetimes from TRARRS studies in which the initial excited state was prepared by ligand photolysis [Mizutani, T.; Kitagawa, T. Science 1997, 278, 443, and Chem. Rec. 2001, 1, 258] suggest that, while transient absorption studies appear to be relatively insensitive to initial preparation of the electronic excited state, the subsequent vibrational dynamics are not. Direct, time-resolved evaluation of vibrational lifetimes provides insight into fast internal conversion in hemes and the pathways of subsequent vibrational energy flow in the ground state. The overall similarity of the model heme electronic dynamics to those of biological systems may be a sign that the protein's influence upon the dynamics of the heme active site is rather subtle.

  16. Review of electron impact excitation cross sections for copper atom

    Energy Technology Data Exchange (ETDEWEB)

    Winter, N.W.; Hazi, A.U.

    1982-02-01

    Excitation of atomic copper by electron impact plays an important role in the copper vapor laser and accurate cross sections are needed for understanding and modeling laser performance. During the past seven years, there have been several attempts to normalize the relative elastic and inelastic cross sections measured by Trajmar and coworkers. However, each of these efforts have yielded different cross sections, and the uncertainty in the correct normalization of the data has been a source of confusion and concern for the kinetic modeling efforts. This difficulty has motivated us to review previous work on the electron impact excitation of copper atom and to perform new calculations of the inelastic cross sections using the impact parameter method. In this memorandum we review the previous attempts to normalize the experimental data and provide a critical assessment of the accuracy of the resulting cross sections. We also present new theoretical cross sections for the electron impact excitation of the /sup 2/S ..-->.. /sup 2/P/sup 0/ and /sup 2/S ..-->.. /sup 2/D transitions in copper. When the experimental cross sections are renormalized to the results of the impact parameter calculations, they are a factor of three smaller than those published in the latest paper of Trajmar et. al. At impact energies above 60 eV the excitation cross sections obtained with the impact parameter method agree well with the results of the very recent, unpublished, close-coupling calculations of Henry. This agreement suggests that the present normalization of the experimental cross sections is probably the most reliable one obtained to date.

  17. Attosecond dynamics of electron correlation in doubly excited atomic states

    Energy Technology Data Exchange (ETDEWEB)

    Nicolaides, Cleanthes A. [Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens (Greece) and Physics Department, National Technical University, Athens (Greece)). E-mail: can@eie.gr] Mercouris, Theodoros; Komninos, Yanis [Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens (Greece)]. E-mails: thmerc@eie.gr; ykomn@eie.gr

    2002-06-28

    We have solved the time-dependent Schroedinger equation describing the simultaneous interaction of the He 1s2s {sup 1}S state with two laser-generated pulses of trapezoidal or Gaussian shape, of duration 86 fs and of frequencies {omega}{sub 1}=1.453 au and {omega}{sub 2}=1.781 au. The system is excited to the energy region of two strongly correlated doubly excited states, chosen for this study according to specific criteria. It is demonstrated quantitatively that, provided one focuses on the dynamics occurring within the attosecond timescale, the corresponding orbital configurations, 2s2p and 2p3d {sup 1}P{sup 0}, exist as nonstationary states, with occupation probabilities that are oscillating as the states decay exponentially into the 1s{epsilon}p continuum, during and after the laser-atom interaction. It follows that it is feasible to probe by attosecond pulses the motion of configurations of electrons as they correlate via the total Hamiltonian. For the particular system studied here, the probe pulses could register the oscillating doubly excited configurations by de-exciting to the He 1s3d {sup 1}D state, which emits at 6680 A. (author). Letter-to-the-editor.

  18. Time-resolved spectra of excited-state absorption in Er3+ doped YAlO3

    NARCIS (Netherlands)

    Pollnau, Markus; Heumann, E.; Huber, G.

    1992-01-01

    A pump- and probe-beam technique is used for measuring time-resolved excited-state absorption (ESA) and stimulated-emission (SE) spectra of Er3+ doped YAlO3. The Er3+ 4I15/2 -> 4F7/2 transition of the sample is excited at 488 nm by an excimer laser pumped dye laser. The ESA and SE of broadband xenon

  19. 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.

  20. Inhomogeneous free-electron distribution in InN nanowires: Photoluminescence excitation experiments

    Science.gov (United States)

    Segura-Ruiz, J.; Molina-Sánchez, A.; Garro, N.; García-Cristóbal, A.; Cantarero, A.; Iikawa, F.; Denker, C.; Malindretos, J.; Rizzi, A.

    2010-09-01

    Photoluminescence excitation (PLE) spectra have been measured for a set of self-assembled InN nanowires (NWs) and a high-crystalline quality InN layer grown by molecular-beam epitaxy. The PLE experimental lineshapes have been reproduced by a self-consistent calculation of the absorption in a cylindrical InN NW. The differences in the PLE spectra can be accounted for the inhomogeneous electron distribution within the NWs caused by a bulk donor concentration (ND+) and a two-dimensional density of ionized surface states (Nss+) . For NW radii larger than 30 nm, ND+ and Nss+ modify the absorption edge and the lineshape, respectively, and can be determined from the comparison with the experimental data.

  1. 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.)

  2. Dissociative electron attachment and electronic excitation in Fe(CO)5

    Czech Academy of Sciences Publication Activity Database

    Allan, M.; Lacko, M.; Papp, P.; Matejčík, Š.; Zlatar, M.; Fabrikant, I. I.; Kočišek, Jaroslav; Fedor, Juraj

    2018-01-01

    Roč. 20, č. 17 (2018), s. 11692-11701 ISSN 1463-9076 R&D Projects: GA ČR GA17-04844S Grant - others:COST(XE) CM1301 Institutional support: RVO:61388955 Keywords : electrons * FEBID * electronic excitation Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016

  3. Simulations of two-dimensional electronic correlation spectra

    International Nuclear Information System (INIS)

    Kim, Hack Jin; Jeon, Seung Joon

    2001-01-01

    Two-dimensional (2D) correlation method, which generates the synchronous and the asynchronous 2D spectrum by complex cross correlation of the Fourier transformed spectra, is an analysis method for the changes of the sample spectrum induced by various perturbations. In the present work, the 2D electronic correlation spectra have been simulated for the cases where the sample spectrum composed of two gaussian bands changes linearly. When only the band amplitudes of the sample spectrum change, the synchronous spectrum shows strong peaks at the band centers of the sample spectrum, but the asynchronous spectrum does not make peaks. When the sample spectrum shifts without changing intensity and width, the synchronous spectrum shows peaks around the initial and final positions of the band maximum and the asynchronous spectrum shows long peaks spanning the shifting range. The band width change produces the complex 2D correlation spectra. When the sample spectrum shifts with band broadening, the width change by 50 % of full width at half maximum (FWHM) does not give so large an effect on the correlation spectrum as the spectral shift by one half of FWHM of the sample spectrum

  4. Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles

    Science.gov (United States)

    Vorwerk, Christian; Cocchi, Caterina; Draxl, Claudia

    2017-04-01

    We present an ab initio study of core excitations of solid-state materials focusing on the role of electron-hole correlation. In the framework of an all-electron implementation of many-body perturbation theory into the exciting code, we investigate three different absorption edges of three materials, spanning a broad energy window, with transition energies between a few hundred to thousands of eV. Specifically, we consider excitations from the Ti K edge in rutile and anatase TiO2, from the Pb M4 edge in PbI2, and from the Ca L2 ,3 edge in CaO. We show that the electron-hole attraction rules x-ray absorption for deep core states when local fields play a minor role. On the other hand, the local-field effects introduced by the exchange interaction between the excited electron and the hole dominate excitation processes from shallower core levels, separated by a spin-orbit splitting of a few eV. Our approach yields absorption spectra in good agreement with available experimental data and allows for an in-depth analysis of the results, revealing the electronic contributions to the excitations, as well as their spatial distribution.

  5. 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

  6. 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

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

    Science.gov (United States)

    Kushwaha, Manvir S.

    2013-04-01

    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 intrasubband and

  8. Compilation of electron collision excitation cross sections for neutro argon

    International Nuclear Information System (INIS)

    Blanco Ramos, F.

    1993-01-01

    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 3p''5 ns(n=4 to 12), np(n=4 to 8) and nd(n=3 to 8) 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 3p''5 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)

  9. Compilation of electron collision excitation cross sections for neutral argon

    International Nuclear Information System (INIS)

    Blanco, F.

    1993-01-01

    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

  10. Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn)

    Science.gov (United States)

    van Hoeve, Miriam D.; Klobukowski, Mariusz

    2018-03-01

    Simulation of the electronic spectra of HRgF (Rg = Ar, Kr, Xe, Rn) was carried out using the time-dependent density functional method, with the CAMB3LYP functional and several basis sets augmented with even-tempered diffuse functions. A full spectral assignment for the HRgF systems was done. The effect of the rare gas matrix on the HRgF (Rg = Ar and Kr) spectra was investigated and it was found that the matrix blue-shifted the spectra. Scalar relativistic effects on the spectra were also studied and it was found that while the excitation energies of HArF and HKrF were insignificantly affected by relativistic effects, most of the excitation energies of HXeF and HRnF were red-shifted. Spin–orbit coupling was found to significantly affect excitation energies in HRnF. Analysis of performance of the model core potential basis set relative to all-electron (AE) basis sets showed that the former basis set increased computational efficiency and gave results similar to those obtained with the AE basis set.

  11. Photoelectron spectra and electronic structures of some indigo dyes

    Science.gov (United States)

    Bauer, Helmut; Kowski, Klaus; Kuhn, Hubert; Lüttke, Wolfgang; Rademacher, Paul

    1998-04-01

    The He(I) photoelectron spectra of thioindigo ( 3), selenoindigo ( 4), bi(4,4-dimethyltetrahydropyrrole-3-one-2-ylidene) ( 5), bi(4,4-dimethyltetrahydrothiophene-3-one-2-ylidene) ( 6), octahydroindigo ( 8), 4,4'-dibutyl-5,5'-dimethylpyrrolindigo ( 9), and thiophenindigo ( 10) have been obtained by evaporating the compounds at temperatures up to about 350°C. The ionization potentials (IPs) are compared with those of the parent compound indigo ( 1) and are related to orbital energies or electronic states of the respective radical cations with the aid of semi-empirical SCF MO calculations. A satisfactory interpretation of the spectra is achieved with the Outer Valence Green's function method OVGF in combination with PM3 results. The first three IPs of all indigoid molecules in this study have the same origin, i.e. they relate to similar molecular orbitals. Because of the close relationship of the electronic structures of indigoid molecules, the IPs of the unknown unsubstituted pyrrolindigo ( 7) could be estimated.

  12. Electronic structure and photoemission spectra of thin (GaAs).sub.n./sub. (AlAs).sub.n./sub. superlattices

    Czech Academy of Sciences Publication Activity Database

    Bartoš, Igor; Strasser, T.; Schattke, W.

    507-510, - (2002), s. 160-164 ISSN 0039-6028 R&D Projects: GA AV ČR IAA1010108 Institutional research plan: CEZ:AV0Z1010914 Keywords : electron density * excitation spectra calculations * Green's function methods * angle resolved photoemission * photoelectron emission * Gallium arsenide * low index single crystal surfaces * superlattices Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.140, year: 2002

  13. 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.

  14. Solvent Effects on Electronic Excitations of an Organic Chromophore.

    Science.gov (United States)

    Zuehlsdorff, T J; Haynes, P D; Hanke, F; Payne, M C; Hine, N D M

    2016-04-12

    In this work we study the solvatochromic shift of a selected low-energy excited state of alizarin in water by using a linear-scaling implementation of large-scale time-dependent density functional theory (TDDFT). While alizarin, a small organic dye, is chosen as a simple example of solute-solvent interactions, the findings presented here have wider ramifications for the realistic modeling of dyes, paints, and pigment-protein complexes. We find that about 380 molecules of explicit water need to be considered in order to yield an accurate representation of the solute-solvent interaction and a reliable solvatochromic shift. By using a novel method of constraining the TDDFT excitation vector, we confirm that the origin of the slow convergence of the solvatochromic shift with system size is due to two different effects. The first factor is a strong redshift of the excitation due to an explicit delocalization of a small fraction of the electron and the hole from the alizarin onto the water, which is mainly confined to within a distance of 7 Å from the alizarin molecule. The second factor can be identified as long-range electrostatic influences of water molecules beyond the 7 Å region on the ground-state properties of alizarin. We also show that these electrostatic influences are not well reproduced by a QM/MM model, suggesting that full QM studies of relatively large systems may be necessary in order to obtain reliable results.

  15. Analysis of Atomic Electronic Excitation in Nonequilibrium Air Plasmas

    International Nuclear Information System (INIS)

    He Xin; Jia Hong-Hui; Yin Hong-Wei; Zhang Hai-Liang; Chang Sheng-Li; Yang Jun-Cai; Dang Wei-Hua

    2014-01-01

    Electronic excitation of atoms is studied in nonequilibrium air plasmas with the electronic temperature between 8000 K and 20000 K. By using the modified Saha—Boltzmann equation, our simplified method takes into account significant radiative processes and strong self-absorption of the vacuum ultraviolet lines. Calculations are carried out at three trajectory points of the Fire II flight experiment. Good agreement with the detailed collisional-radiative model is obtained, and the performance of this method in applications to highly nonequilibrium conditions is better than Park's quasi-steady-state model and Spradian-9.0. A short discussion on the influence of optical thickness of the vacuum ultraviolet radiation is also given. It costs about 2.9 ms on the average to solve one cell of the shock layer on a low cost computer, which shows that the present method is fast and efficient. (physics of gases, plasmas, and electric discharges)

  16. Electronic absorption spectra and geometry of organic molecules an application of molecular orbital theory

    CERN Document Server

    Suzuki, Hiroshi

    1967-01-01

    Electronic Absorption Spectra and Geometry of Organic Molecules: An Application of Molecular Orbital Theory focuses on electronic absorption spectra of organic compounds and molecules. The book begins with the discussions on molecular spectra, electronic absorption spectra of organic compounds, and practical measures of absorption intensity. The text also focuses on molecular orbital theory and group theory. Molecular state functions; fundamental postulates of quantum theory; representation of symmetry groups; and symmetry operations and symmetry groups are described. The book also dis

  17. Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory.

    Science.gov (United States)

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-10

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  18. 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...

  19. Electronic excitation of atoms and molecules by electron impact in a linear algebraic, separable potential approach

    International Nuclear Information System (INIS)

    Collins, L.A.; Schneider, B.I.

    1984-01-01

    The linear algebraic, separable potential approach is applied to the electronic excitation of atoms and molecules by electron impact. By representing the exchange and off-diagonal direct terms on a basis, the standard set of coupled inelastic equations is reduced to a set of elastic inhomogeneous equations. The procedure greatly simplifies the formulation by allowing a large portion of the problem to be handled by standard bound-state techniques and by greatly reducing the order of the scattering equations that must be solved. Application is made to the excitation of atomic hydrogen in the three-state close-coupling (1s, 2s, 2p) approximation. (author)

  20. Effective collision strengths for electron impact excitation of Cl III

    CERN Document Server

    Ramsbottom, C A; Keenan, F P

    2001-01-01

    Effective collision strengths for electron-impact excitation of the phosphorus-like ion Cl III are presented for all fine-structure transitions among the levels arising from the lowest 23 LS states. The collisional cross sections are computed in the multichannel close-coupling R-matrix approximation, where sophisticated configuration-interaction wave functions are used to represent the target states. The 23 LS states are formed from the basis configurations 3s sup 2 3p sup 3 , 3s3p sup 4 , 3s sup 2 3p sup 2 3d, and 3s sup 2 3p sup 2 4s, and correspond to 49 fine-structure levels, leading to a total possible 1176 fine-structure transitions. The effective collision strengths, obtained by averaging the electron collision strengths over a Maxwellian distribution of electron velocities, are tabulated in this paper for all 1176 transitions and for electron temperatures in the ranges T(K)=7500-25,000 and log T(K)=4.4-5.4. The former range encompasses the temperatures of particular importance for application to gaseo...

  1. Modeling of fluorescence line-narrowed spectra in weakly coupled dimers in the presence of excitation energy transfer

    Science.gov (United States)

    Lin, Chen; Reppert, Mike; Feng, Ximao; Jankowiak, Ryszard

    2014-07-01

    This work describes simple analytical formulas to describe the fluorescence line-narrowed (FLN) spectra of weakly coupled chromophores in the presence of excitation energy transfer (EET). Modeling studies for dimer systems (assuming low fluence and weak coupling) show that the FLN spectra (including absorption and emission spectra) calculated for various dimers using our model are in good agreement with spectra calculated by: (i) the simple convolution method and (ii) the more rigorous treatment using the Redfield approach [T. Renger and R. A. Marcus, J. Chem. Phys. 116, 9997 (2002)]. The calculated FLN spectra in the presence of EET of all three approaches are very similar. We argue that our approach provides a simplified and computationally more efficient description of FLN spectra in the presence of EET. This method also has been applied to FLN spectra obtained for the CP47 antenna complex of Photosystem II reported by Neupane et al. [J. Am. Chem. Soc. 132, 4214 (2010)], which indicated the presence of uncorrelated EET between pigments contributing to the two lowest energy (overlapping) exciton states, each mostly localized on a single chromophore. Calculated and experimental FLN spectra for CP47 complex show very good qualitative agreement.

  2. Modeling Blazar Spectra by Solving an Electron Transport Equation

    Science.gov (United States)

    Lewis, Tiffany; Finke, Justin; Becker, Peter A.

    2018-01-01

    Blazars are luminous active galaxies across the entire electromagnetic spectrum, but the spectral formation mechanisms, especially the particle acceleration, in these sources are not well understood. We develop a new theoretical model for simulating blazar spectra using a self-consistent electron number distribution. Specifically, we solve the particle transport equation considering shock acceleration, adiabatic expansion, stochastic acceleration due to MHD waves, Bohm diffusive particle escape, synchrotron radiation, and Compton radiation, where we implement the full Compton cross-section for seed photons from the accretion disk, the dust torus, and 26 individual broad lines. We used a modified Runge-Kutta method to solve the 2nd order equation, including development of a new mathematical method for normalizing stiff steady-state ordinary differential equations. We show that our self-consistent, transport-based blazar model can qualitatively fit the IR through Fermi g-ray data for 3C 279, with a single-zone, leptonic configuration. We use the solution for the electron distribution to calculate multi-wavelength SED spectra for 3C 279. We calculate the particle and magnetic field energy densities, which suggest that the emitting region is not always in equipartition (a common assumption), but sometimes matter dominated. The stratified broad line region (based on ratios in quasar reverberation mapping, and thus adding no free parameters) improves our estimate of the location of the emitting region, increasing it by ~5x. Our model provides a novel view into the physics at play in blazar jets, especially the relative strength of the shock and stochastic acceleration, where our model is well suited to distinguish between these processes, and we find that the latter tends to dominate.

  3. Electron-electron interaction effects on the optical excitations of single-walled carbon nanotubes

    Science.gov (United States)

    Mazumdar, Sumit

    2005-03-01

    We report correlated-electron calculations of optically excited states in ten semiconducting single-walled carbon nanotubes (SWCNTs) with a wide range of diameters.ootnotetextHongbo Zhao and Sumit Mazumdar, Phys. Rev. Lett. 93, 157402 (2004) First, we show that optical excitation in SWCNTs occurs to excitons whose binding energies decrease with the increasing nanotube diameter, and are smaller than the binding energy of an isolated strand of poly-(paraphenylenevinylene), (PPV). Second, electron-electron interactions split the degeneracies characteristic of cylindrical geometries, and in all cases there occur forbidden excitons below the optical exciton. We ascribe the experimentally observed low quantum efficiency of the photoluminescence of SWCNTs to the presence of these forbidden states. Third, while within one-electron theory the transverse photo-excitations occur exactly halfway between the two lowest longitudinally polarized absorptions, they are shifted to considerably above the central region for nonzero electron-electron interactions. Finally, the ratio of the threshold energy of the second longitudinally polarized optical absorption to that of the lowest such transition in the widest SWCNTs is less than 2 within correlated-electron theory, in agreement with experiments.

  4. Vibrational spectroscopy of the electronically excited state. 4. Nanosecond and picosecond time-resolved resonance Raman spectroscopy of carotenoid excited states

    International Nuclear Information System (INIS)

    Dallinger, R.F.; Farquharson, S.; Woodruff, W.H.; Rodgers, M.A.J.

    1981-01-01

    Resonance Raman and electronic absorption spectra are reported for the S 0 and T 1 states of the carotenoids β-carotene, zeaxanthin, echinenone, canthaxanthin, dihydroxylycopene, astaxanthin, decapreno(C 50 )-β-carotene, β-apo-8'-carotenal, and ethyl β-apo-8'-carotenoate. The results reveal qualitatively similar ground-state spectra and similar frequency shifts in all observed resonance Raman modes between S 0 and T 1 , regardless of carotenoid structure. Examinations of the relationship of the putative C--C and C==C frequencies in S 0 and T 1 reveals anomalous shifts to lower frequency in the ''single-bond'' mode upon electronic excitation. These shifts may be due to molecular distortions in the excited state which force changes in molecular motions comprising the observed modes. However, another possibility requiring no distortion is that the interaction (off-diagonal) force constants connecting the C--C and C==C modes change sign upon electronic excitation. This latter phenomenon may provide a unitary explanation for the ''anomalous'' frequency shifts in the C--C and C==C modes, both in the T 1 states of carotenoids and in the S 1 states of simpler polyenes, without postulating large, unpredicted structural changes upon excitation or general errors in existing vibrational or theoretical analyses. Resonance Raman and absorbance studies with 35-ps time resolution suggest that S 1 lifetime (of the 1 B/sub u/ and/or the 1 A/sub g/* states) of β-carotene in benzene is less than 1 ps

  5. Mid-IR Plasmonics, Cavity Coupled Excitations, and IR Spectra of Individual Airborne Particulate Matter

    Science.gov (United States)

    Luthra, Antriksh

    With the advances in plasmonics, new fields have evolved involving the mixing of light with various states like Surface Plasmons (SPs), Surface Phonons (SPh), molecular emitters or resonators, and wavelength scale cavities. This work concentrates on the interaction of infrared (IR) light with SPs, cavity modes, and molecular vibrations. In the first chapter, the field of Plasmonics is introduced from a classical and a quantum mechanical perspective and a comparison of both is presented. In Chapter 2, the interaction of cavity modes with vibrations is discussed. Briefly, when IR light is illuminated upon an etalon, its fringes disperse as function of angle. If there is a dielectric in a cavity having a vibrational transition in the fringe region, it leads to a strong interaction that gives rise to a Rabi splitting. Data was obtained from collaborators at the U.S. Naval Research Laboratory (NRL) and a derivation for the dispersion of etalon cavity modes was carried out to model the peak positions of the fringes. In Chapter 3, the excitation of Surface Plasmons Polaritons (SPPs) on metal bi-gratings is discussed. The resonance condition occurs when the momentum of the IR light parallel to the surface plus the grating vector match the momentum of the SPP. Experiments were performed in the GammaX space (ky=0) and the resonance peak positions were modeled with SPP momentum matching equations. In Chapter 4, the application of plasmonics in the mid-IR frequency range that overlaps with the frequencies of molecular vibrations is explored. The plasmonic mesh has interesting optical properties, it focuses more light in the holes and that leads to an enhancement of the IR spectra of a particle trapped in the mesh hole. In this work, plasmonic mesh is used to study airborne particles that are usually difficult to study using FTIR spectroscopy due to strong Mie scattering effect. Respiring dust particles of 4 microns size has significant negative health consequences. Different

  6. [Study on the characteristics of three-dimensional fluorescence excitation-emission spectra of methanol and ethanol].

    Science.gov (United States)

    Bu, Gui-jun; He, Xiao-song; Zheng, Xiao-jiang; Ai, Xun-ru; Shi, You-xiang

    2012-02-01

    For the purpose of revealing the spectra characteristics of methyl and ethanol, and establishing a method for distinguishing each other, the fluorescence features of methyl and ethanol were studied by three-dimensional fluorescence excitation-emission matrix spectra. The results obtained showed that there were two peaks in the three-dimensional fluorescence excitation-emission matrix spectra of methyl, and the intensities of the two peaks were positively related to the concentration of methyl when it was less than 15%. On the other hand, a whole fluorescence peak was only observed in the three-dimensional fluorescence excitation-emission matrix spectra of ethanol, and the intensity of the peak was positively correlated to the content of ethanol when it was less than 50%. There was a higher fluorescence efficiency for the methanol as compared to the ethanol. When the methyl was used for organic solvents to study the fluorescent nature of the organic matter, the fluorescence emitted by the methyl should be deduced. The locations of the fluorescence peaks of the methyl and ethanol were different. The peaks of the methyl were located at 225/350 nm and 250/375 nm, while the peak of the ethanol was characterized by 240/310 nm. Therefore, the fluorescence peak locations of the two alcohols could be applied to discriminate each other.

  7. Influence of Oil-in-Water Emulsions on Fluorescence Properties as Observed by Excitation-Emission Spectra

    Science.gov (United States)

    Baszanowska, E.; Zielinski, O.; Otremba, Z.; Toczek, H.

    2013-10-01

    Oil poses a major threat to marine ecosystems. This work describes a set of studies focused on introducing an efficient method for the identification of oil in the form of oil emulsions through fluorescence spectra analyses. Hence the concept of classification of oil pollution in seawater based on fluorescence spectroscopy using a high sensitive fluorimeter [1] suitable for laboratory and in situ measurements is introduced. We consider that this approach, in the future, will make it possible to collect specific fluorescence information allowing us to build a base of the oil standards. Here we examined excitation-emission fluorescence spectra (EEMs) of water containing oil-in-water emulsion prepared artificially under laboratory conditions. Water polluted with oil-in-water emulsion was studied with the objective to estimate differences in three-dimensional fluorescence spectra. Studies included various types of oils and oil concentrations. Essential differences in fluorescence spectra for various oils are indicated.

  8. Excited-state intramolecular proton transfer in 3-hyroxyflavone isolated in solid argon: fluorescence and fluorescence-excitation spectra and tautomer fluorescence rise time

    Energy Technology Data Exchange (ETDEWEB)

    Dick, B.; Ernsting, N.P.

    1987-07-30

    The fluorescence properties of 3-hydroxyflavone isolated in solid argon at 15 K have been investigated. Upon electronic excitation the molecules undergo rapid intramolecular proton transfer. No fluorescence from the excited state of the normal form of the molecule could be detected. Perturbations due to hydrogen-bonding impurities which produce serious experimental problems in hydrocarbon glasses are largely suppressed in argon matrices. The rise of the green fluorescence of the tautomer was studied with excitation pulses of 230-fs duration and streak camera detection. An apparent tautomer fluorescence rise time of 2.7 ps was obtained by deconvolution. A comparative measurement of the dye coumarine 6 yielded an apparent fluorescence rise time of 2.5 ps, which can be entirely attributed to the group velocity dispersion of the streak camera optics. This indicates a rate constant for excited-state intramolecular proton transfer in 3-hydroxyflavone of greater than 10/sup 12/ s/sup -1/.

  9. Integral cross sections for electron impact excitation of vibrational and electronic states in phenol

    Energy Technology Data Exchange (ETDEWEB)

    Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 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, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Blanco, F. [Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, 28040 Madrid (Spain); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); Ratnavelu, K. [Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2015-05-21

    We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of composite vibrational modes and electronic-states in phenol, where the energy range of those experiments was 15–250 eV. There are currently no other results against which we can directly compare those measured data. We also report results from our independent atom model with screened additivity rule correction computations, namely, for the inelastic ICS (all discrete electronic states and neutral dissociation) and the total ionisation ICS. In addition, for the relevant dipole-allowed excited electronic states, we also report f-scaled Born-level and energy-corrected and f-scaled Born-level (BEf-scaled) ICS. Where possible, our measured and calculated ICSs are compared against one another with the general level of accord between them being satisfactory to within the measurement uncertainties.

  10. Simultaneous measurement of quantum yield ratio and absorption ratio between acceptor and donor by linearly unmixing excitation-emission spectra.

    Science.gov (United States)

    Zhang, C; Lin, F; DU, M; Qu, W; Mai, Z; Qu, J; Chen, T

    2018-02-13

    Quantum yield ratio (Q A /Q D ) and absorption ratio (K A /K D ) in all excitation wavelengths used between acceptor and donor are indispensable to quantitative fluorescence resonance energy transfer (FRET) measurement based on linearly unmixing excitation-emission spectra (ExEm-spFRET). We here describe an approach to simultaneously measure Q A /Q D and K A /K D values by linearly unmixing the excitation-emission spectra of at least two different donor-acceptor tandem constructs with unknown FRET efficiency. To measure the Q A /Q D and K A /K D values of Venus (V) to Cerulean (C), we used a wide-field fluorescence microscope to image living HepG2 cells separately expressing each of four different C-V tandem constructs at different emission wavelengths with 435 nm and 470 nm excitation respectively to obtain the corresponding excitation-emission spectrum (S DA ). Every S DA was linearly unmixed into the contributions (weights) of three excitation-emission spectra of donor (W D ) and acceptor (W A ) as well as donor-acceptor sensitisation (W S ). Plot of W S /W D versus W A /W D for the four C-V plasmids from at least 40 cells indicated a linear relationship with 1.865 of absolute intercept (Q A /Q D ) and 0.273 of the reciprocal of slope (K A /K D ), which was validated by quantitative FRET measurements adopting 1.865 of Q A /Q D and 0.273 of K A /K D for C32V, C5V, CVC and VCV constructs respectively in living HepG2 cells. © 2018 The Authors Journal of Microscopy © 2018 Royal Microscopical Society.

  11. Semiconductor color-center structure and excitation spectra: Equation-of-motion coupled-cluster description of vacancy and transition-metal defect photoluminescence

    Science.gov (United States)

    Lutz, Jesse J.; Duan, Xiaofeng F.; Burggraf, Larry W.

    2018-03-01

    Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the relative quality of various EOMCC and TD-DFT methods for (i) energy-ordering potential ground states differing incrementally in charge and multiplicity, (ii) accurately reproducing experimentally measured photoluminescence peaks, and (iii) energy-ordering defects of different types occurring within a given polytype. The extensibility of this approach to transition-metal defects is also tested by applying it to silicon-substituted chromium defects in SiC and comparing with measurements. It is demonstrated that, when used in conjunction with SIMOMM-optimized geometries, EOMCC-based methods can provide a reliable prediction of the ground-state charge and multiplicity, while also giving a quantitative description of the photoluminescence spectra, accurate to within 0.1 eV of measurement for all cases considered.

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

    DEFF Research Database (Denmark)

    Rasmussen, Filip Anselm

    Since the first reported synthesization of graphene ̣- an atomically thin carbon material - in 2004 there has been a surge of research in discovering other novel two-dimensional materials. The reason is clear: two-dimensional materials are thought to be able to lead to new fast and low-power ultra...... 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...... of the numerical methods that are efficient for bulk systems become invalid. In this thesis I describe the study of a set of novel 2D materials and establish their electronic and optical properties using DFT and the GW approximation while taking the reduced screening properly into account as well as taking regard...

  13. Development of neutral beam source using electron beam excited plasma

    International Nuclear Information System (INIS)

    Hara, Yasuhiro; Hamagaki, Manabu; Mise, Takaya; Hara, Tamio

    2011-01-01

    A low-energy neutral beam (NB) source, which consists of an electron-beam-excited plasma (EBEP) source and two carbon electrodes, has been developed for damageless etching of ultra-large-scale integrated (ULSI) devices. It has been confirmed that the Ar ion beam energy was controlled by the acceleration voltage and the beam profile had good uniformity over the diameter of 80 mm. Dry etching of a Si wafer at the floating potential has been carried out by Ar NB. Si sputtering yield by an Ar NB clearly depends on the acceleration voltage. This result shows that the NB has been generated through the charge exchange reaction from the ion beam in the process chamber. (author)

  14. 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)

  15. Structure, electronic properties and electron energy loss spectra of transition metal nitride films

    Energy Technology Data Exchange (ETDEWEB)

    Koutsokeras, L.E.; Matenoglou, G.M.; Patsalas, P., E-mail: ppats@cc.uoi.gr

    2013-01-01

    We present a thorough and critical study of the electronic properties of the mononitrides of the group IV–V–VI metals (TiN, ZrN, HfN, NbN, TaN, MoN, and WN) grown by Pulsed Laser Deposition (PLD). The microstructure and density of the films have been studied by X-Ray Diffraction (XRD) and Reflectivity (XRR), while their optical properties were investigated by spectral reflectivity at vertical incidence and in-situ reflection electron energy loss spectroscopy (R-EELS). We report the R-EELS spectra for all the binary TMN and we identify their features (metal-d plasmon and N-p + metal-d loss) based on previous ab-initio band structure calculations. The spectral positions of p + d loss peak are rationally grouped according to the electron configuration (i.e. of the respective quantum numbers) of the constituent metal. The assigned and reported R-EELS spectra can be used as a reference database for the colloquial in-situ surface analysis performed in most laboratories. - Highlights: ► Identification of the effect of ionization potential to the structure of PLD nitride films. ► Report of low energy electron loss spectra of NbN, MoN, HfN, TaN, WN. ► Correlation of the Np+Med loss peak with the metal’s valence electron configuration.

  16. Nightmare from which you will never awake: Electronic to vibrational spectra!

    Energy Technology Data Exchange (ETDEWEB)

    De Silva, Nuwon [Iowa State Univ., Ames, IA (United States)

    2013-01-01

    The theoretical background of ab initio methods and density functional theory is provided. The anharmonicity associated with weakly bound metal cation dihydrogen complexes is examined using the vibrational self-consistent field (VSCF) method and the interaction between a hydrogen molecule and a metal cation is characterized. A study of molecular hydrogen clustering around the lithium cation and their accompanied vibrational anharmonicity employing VSCF is illustrated. A qualitative interpretation is provided of solvent-induced shifts of amides and simulated electronic absorption spectra using the combined time-dependent density functional theory/effective fragment potential method (TDDFT/EFP). An excited-state solvent assisted quadruple hydrogen atom transfer reaction of a coumarin derivative is elucidated using micro solvated quantum mechanical (QM) water and macro solvated EFP water. A dispersion correction to the QM-EFP1 interaction energy is presented.

  17. Electronic excitations and metallization of dense solid hydrogen.

    Science.gov (United States)

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

    2013-08-20

    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.

  18. Computer simulation of ICP spectra: A new tool for the study of excitation, emission, and line overlap

    International Nuclear Information System (INIS)

    Blades, M.W.; Burton, L.L.

    1986-01-01

    It is well known that the relatively high temperature of ICP sources provides an excitation environment relatively free from dissociation and vaporization interferences and, in addition, produces intense analyte line spectra and hence high analytical sensitivity. However, this feature also introduces the potential for spectral overlaps from sample concomitants. The degree to which an analyte spectral line intensity can be corrected for interfering spectral overlaps depends on many factors including spectrometer resolution, sample composition and ICP operating conditions. The authors have been using a computer program to assist them in the study of ICP analyte emission spectra. This program is being used to study the spectral distribution of line intensity information and also to do detailed investigations on spectral overlaps in complex sample mixtures. As input data the program uses tabulated wavelengths, transition probabilities (gA values), partition functions, excitation energies of the transitions, ionization energy, temperature, and Doppler and Stark linewidths

  19. Electron excitation cross sections for some Ar I 5d (J = 2) levels

    International Nuclear Information System (INIS)

    Blanco, F.; Sanchez, J.A.; Campos, J.

    1992-01-01

    Absolute excitation cross sections by electron impact for some 5d levels with J = 2 of Ar I have been measured by the optical method. Excitation functions for electron energies in the range from the excitation threshold to 1000 eV are also reported. A delayed coincidence analysis of the de-excitation at 100 eV electron energy allowed for the subtraction of radiative cascades. The resulting excitation cross sections are between 7.3 and 12x10 -20 cm 2 . (author)

  20. Study of the photoelectron and electron momentum spectra of cyclopentene using benchmark Dyson orbital theories.

    Science.gov (United States)

    Huang, Yan R; Ning, Chuan G; Deng, Jing K; Deleuze, Michael S

    2008-05-07

    A complete study of the valence electronic structure and related electronic excitation properties of cyclopentene in its C(s) ground state geometry is presented. Ionization spectra obtained from this compound by means of photoelectron spectroscopy (He I and He II) and electron momentum spectroscopy have been analyzed in details up to electron binding energies of 30 eV using one-particle Green's function (1p-GF) theory along with the outer-valence (OVGF) and the third-order algebraic diagrammatic construction [ADC(3)] schemes. The employed geometries derive from DFT/B3LYP calculations in conjunction with the aug-cc-pVTZ basis set, and closely approach the structures inferred from experiments employing microwave spectroscopy or electron diffraction in the gas phase. The 1p-GF/ADC(3) calculations indicate that the orbital picture of ionization breaks down at electron binding energies larger than approximately 17 eV in the inner-valence region, and that the outer-valence 7a' orbital is also subject to a significant dispersion of the ionization intensity over shake-up states. This study confirms further the rule that OVGF pole strengths smaller than 0.85 foretell a breakdown of the orbital picture of ionization at the ADC(3) level. Spherically averaged (e, 2e) electron momentum distributions at an electron impact energy of 1200 eV that were experimentally inferred from an angular analysis of EMS intensities have been interpreted by comparison with accurate simulations employing ADC(3) Dyson orbitals. Very significant discrepancies were observed with momentum distributions obtained from several outer-valence ionization bands using standard Kohn-Sham orbitals.

  1. Search fot Excited Electrons with ATLAS at LHC: Z,W decay channels.

    CERN Document Server

    Cakir, O; Mehdiyev, R

    2002-01-01

    We study excited electrons production at the CERN LHC through contact interactions and the subsequent decays to ordinary electrons and gauge bosons via gauge interactions. Decay widths exhanced by contact interactions are also examined. Excited electrons can be accessible up to a mass range of 500 GeV - 3 TeV.

  2. Electronic Raman spectra in iron-based superconductors with two-orbital model

    International Nuclear Information System (INIS)

    Lu Hongyan; Wang Da; Chen San; Wang Wei; Gong Pifeng

    2011-01-01

    Electronic Raman spectra were calculated in orbital space in a microscopic theory. Both Raman spectra and spectra weight were presented. Raman spectra for the gap symmetries are different from each other. The results can help decide the gap symmetry by comparing with experiments. Electronic Raman spectra in iron-based superconductors with two-orbital model is discussed. In the orbital space, some possible pairing symmetries of the gap are selected. To further discriminate them, electronic Raman spectra and spectra weight at Fermi surface (FS) which helps understand the Raman spectra are calculated in each case. From the low energy threshold, the number of Raman peaks, and the low frequency power law behavior, we can judge whether it is full gap or nodal gap, and even one gap or multi-gaps. The results provide useful predictions for comparison with experiments.

  3. Electronic band structure in porous silicon studied by photoluminescence and photoluminescence excitation spectroscopy

    International Nuclear Information System (INIS)

    Lee, Ki-Won; Kim, Young-You

    2004-01-01

    In this research, we used photoluminescence (PL) and photoluminescence excitation (PLE) to visualize the electronic band structure in porous silicon (PS). From the combined results of the PLE measurements at various PL emission energies and the PL measurements under excitation at various PLE absorption energies, we infer that three different electronic band structures, originating from different luminescent origins, give rise to the PL spectrum. Through either thermal activation or diffusive transfer, excited carriers are moved to each of the electronic band structures.

  4. Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

    KAUST Repository

    Pandey, Laxman

    2012-01-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated. © 2012 the Owner Societies.

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

    Science.gov (United States)

    Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo

    2014-12-01

    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*, π-π*, 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.

  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. Analytic approximations for integrated electron-atom excitations

    International Nuclear Information System (INIS)

    McCarthy, I.E.; Saha, B.C.; Stelbovics, A.T.

    1980-09-01

    Accurate calculations of atomic excitations require estimates of the effect of higher excitations on the effective (optical) potential coupling various reaction channels. The total cross section for a particular excitation is proportional to the maximum contribution of that excitation to the imaginary part of the elastic momentum-space optical potential, and is typical of the contribution to the potential in general. Analytic expressions relevant to the calculation of optical potentials are given. Their validity is estimated by comparison with more-accurate calculations and with experimental excitation cross sections

  8. 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.

  9. 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.

  10. Electronic excitations in homopolyatomic bismuth cations: spectroscopic measurements in molten salts and an ab initio CI-singles study

    Science.gov (United States)

    Day; Glaser; Shimomura; Takamuku; Ichikawa

    2000-03-17

    The electronic excitations of the low-valence bismuth cluster cations Bi5(3+), Bi8(2+), and Bi9(5+) have been studied with experimental and theoretical techniques. The UV-visible spectra of the bismuth ions were measured in acidic chloroaluminate melts (mixture of 1-methyl-3-benzyl imidazolium chloride and AlCl3). The spectra of the Bi5(3+) and Bi8(2+) ions agree fairly well with previous reports, but also revealed additional low-energy absorptions. Ab initio methods were employed to assign the experimentally observed electronic transitions of these homopolyatomic bismuth cations. Structures were optimized at the RHF, MP2, and B3LYP levels of theory by using split-valence LANL2DZ basis sets that were augmented with one and two sets of pure d functions. The computed structures agree well with the results of neutron diffraction analyses of melts. Electronically excited states of the three clusters were treated by using the CI-Singles theory. The results of these calculations were used to explain the observed UV-visible spectra. The observed electronic excitations in the UV-visible range are all found to result from transitions involving the molecular orbitals formed by 6p-atomic-orbital overlap. This leads to the necessity of using basis sets that include d-type functions, which allow for an adequate description of the bonding that results from such p-orbital overlap. Spin-orbit coupling becomes increasingly important with increasing atomic number and its consideration is necessary when describing the electronic transitions in clusters of heavy atoms. The calculations show that singlet-triplet transitions, which are made accessible by strong spin-orbit coupling, are responsible for some of the observed absorptions.

  11. Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Neves, R. F. C. [Instituto Federal do Sul de Minas Gerais, Câmpus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, UFJF, Juiz de Fora, Minas Gerais 36036-900 (Brazil); Lopes, M. C. A. [Departamento de Física, UFJF, Juiz de Fora, Minas Gerais 36036-900 (Brazil); Costa, R. F. da [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580 (Brazil); Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 (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, Curitiba, Paraná 81531-990 (Brazil); Lima, M. A. P., E-mail: maplima@ifi.unicamp.br [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 (Brazil); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); and others

    2016-03-28

    We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C{sub 5}H{sub 4}O{sub 2}). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C{sub 5}H{sub 4}O{sub 2}. The measurements were carried out at energies in the range 20–40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6–50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.

  12. Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

    International Nuclear Information System (INIS)

    Jones, D. B.; Neves, R. F. C.; Lopes, M. C. A.; Costa, R. F. da; Varella, M. T. do N; Bettega, M. H. F.; Lima, M. A. P.; García, G.

    2016-01-01

    We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C 5 H 4 O 2 ). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C 5 H 4 O 2 . The measurements were carried out at energies in the range 20–40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6–50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.

  13. Spectra of explosive glowing of heavy metal azides at initiation by high-current electron beam

    Science.gov (United States)

    Oleshko, V. I.; Lysyk, V. V.

    2016-02-01

    Glowing spectra of products resulted by heavy metal azides explosive decomposition initiated by high-current electron beam were measured and identified. Intensive emission lines related to atoms of alkali metals were observed in spectra of samples under study. These atoms enter explosives during their preparation. Emission lines of elements being part of a sample holder were also presented in spectra of explosion.

  14. High-resolution spectroscopy in superfluid helium droplets. Investigation of vibrational fine structures in electronic spectra of phthalocyanine and porphyrin derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Riechers, Ricarda Eva Friederike Elisabeth

    2011-03-22

    Since a considerably large variety of substituted compounds is commercially available and the electronic excitation spectra fit well into the spectral range covered by the continuous wave dye laser used for this study several porphyrin and phthalocyanine derivatives substituted with different types and numbers of alkyl and aryl groups were chosen as molecular probes. Recording fluorescence excitation and dispersed emission spectra revealed exclusively sharp transitions for all species. A change of the molecule's electrostatic moments, primarily and most effectively, a change of the molecular dipole moment regarding both magnitude and orientation, was identified as the main contribution for line broadening effects. Apart from the sharp lines presented in their fluorescence excitation spectra, the phthalocyanine derivatives investigated for this study, namely chloro-aluminium-phthalocyanine (AlClPc) and tetra-tertbutyl-phthalocyanine (TTBPc), exhibited more than one emission spectrum.

  15. High-resolution spectroscopy in superfluid helium droplets. Investigation of vibrational fine structures in electronic spectra of phthalocyanine and porphyrin derivatives

    International Nuclear Information System (INIS)

    Riechers, Ricarda Eva Friederike Elisabeth

    2011-01-01

    Since a considerably large variety of substituted compounds is commercially available and the electronic excitation spectra fit well into the spectral range covered by the continuous wave dye laser used for this study several porphyrin and phthalocyanine derivatives substituted with different types and numbers of alkyl and aryl groups were chosen as molecular probes. Recording fluorescence excitation and dispersed emission spectra revealed exclusively sharp transitions for all species. A change of the molecule's electrostatic moments, primarily and most effectively, a change of the molecular dipole moment regarding both magnitude and orientation, was identified as the main contribution for line broadening effects. Apart from the sharp lines presented in their fluorescence excitation spectra, the phthalocyanine derivatives investigated for this study, namely chloro-aluminium-phthalocyanine (AlClPc) and tetra-tertbutyl-phthalocyanine (TTBPc), exhibited more than one emission spectrum.

  16. 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...

  17. Differential cross sections for electron impact excitation of the electronic bands of phenol

    Energy Technology Data Exchange (ETDEWEB)

    Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, UFJF, Juiz de Fora, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Lopes, M. C. A.; Nixon, K. L. [Departamento de Física, UFJF, Juiz de Fora, Minas Gerais (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); 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, Minas Gerais (Brazil); Oliveira, E. M. de; Lima, M. A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (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

    2015-03-14

    We report results from a joint theoretical and experimental investigation into electron scattering from the important organic species phenol (C{sub 6}H{sub 5}OH). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C{sub 6}H{sub 5}OH. The measurements were carried out at energies in the range 15–40 eV, and for scattered-electron angles between 10{sup ∘} and 90{sup ∘}. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potentials calculations, with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were conducted at the static exchange plus polarisation (SEP)-level using a minimum orbital basis for single configuration interaction (MOBSCI) approach. Agreement between the measured and calculated DCSs was typically fair, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOBSCI.

  18. Ultraviolet high-excitation Fe II fluorescence lines excited by O VI, C IV, and H I resonance emission as seen in IUE spectra

    International Nuclear Information System (INIS)

    Feibelman, W.A.; Bruhweiler, F.C.; Johansson, S.

    1991-01-01

    Archival high-dispersion spectra from the IUE are used in a search for Bowen emission lines of Fe II excited by the stronger transition of the O VI resonance doublet. The possibility of using these Fe II emission lines as a diagnostic of the strength of the far-ultraviolet emission of O VI at 1032 A is explored. It is found that the Fe II emission lines are quite common and strong in symbiotic stars, particularly those of the type known as 'symbiotic novae', as well as in normal novae. The lines are observed in central stars of some planetary nebulae of the O VI sequence besides a few central stars of type WR. High density, high excitation, and high temperature are suggested to be requirements for the excitation of the Fe II fluorescence lines. It is pointed out that while these lines were observed in PG 1159-035 and K1-16, they were not observed in AGNs. 22 refs

  19. How to Collect National Institute of Standards and Technology (NIST) Traceable Fluorescence Excitation and Emission Spectra.

    Science.gov (United States)

    Gilmore, Adam Matthew

    2014-01-01

    Contemporary spectrofluorimeters comprise exciting light sources, excitation and emission monochromators, and detectors that without correction yield data not conforming to an ideal spectral response. The correction of the spectral properties of the exciting and emission light paths first requires calibration of the wavelength and spectral accuracy. The exciting beam path can be corrected up to the sample position using a spectrally corrected reference detection system. The corrected reference response accounts for both the spectral intensity and drift of the exciting light source relative to emission and/or transmission detector responses. The emission detection path must also be corrected for the combined spectral bias of the sample compartment optics, emission monochromator, and detector. There are several crucial issues associated with both excitation and emission correction including the requirement to account for spectral band-pass and resolution, optical band-pass or neutral density filters, and the position and direction of polarizing elements in the light paths. In addition, secondary correction factors are described including (1) subtraction of the solvent's fluorescence background, (2) removal of Rayleigh and Raman scattering lines, as well as (3) correcting for sample concentration-dependent inner-filter effects. The importance of the National Institute of Standards and Technology (NIST) traceable calibration and correction protocols is explained in light of valid intra- and interlaboratory studies and effective spectral qualitative and quantitative analyses including multivariate spectral modeling.

  20. Multichannel wide-field microscopic FRET imaging based on simultaneous spectral unmixing of excitation and emission spectra.

    Science.gov (United States)

    DU, M; Mai, Z; Yang, F; Lin, F; Wei, L; Chen, T

    2018-01-01

    Simultaneous spectral unmixing of excitation and emission spectra (ExEm unmixing) has inherent ability resolving spectral crosstalks, two key issues of quantitative fluorescence resonance energy transfer (FRET) measurement, of both the excitation and emission spectra between donor and acceptor without additional corrections. We here set up a filter-based multichannel wide-field microscope for ExEm unmixing-based FRET imaging (m-ExEm-spFRET) containing a constant system correction factor (f sc ) for a stable system. We performed m-ExEm-spFRET with four- and two-wavelength excitation respectively on our system to quantitatively image single living cells expressing FRET tandem constructs, and obtained accurate FRET efficiency (E) and concentration ratio of acceptor to donor (R C ). We also performed m-ExEm-spFRET imaging for single living cells coexpressing CFP-Bax and YFP-Bax, and found that the E values were about 0 for control cells and about 28% for staurosporin-treated cells when R C were larger than 1, indicating that staurosporin induced significant oligomerisation. © 2017 The Authors Journal of Microscopy © 2017 Royal Microscopical Society.

  1. Theoretical research of electron-ion direct impact excitation cross sections for hot dense plasma

    International Nuclear Information System (INIS)

    Tian Mingfeng

    2003-01-01

    An average-atom (AA) model, Younger formula and partial wave method are employed to study the electron- ion direct impact excitation cross sections for hot dense plasma. The phenomenon of electron resonance near the excitation threshold and its mechanism are discussed. (author)

  2. 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.

  3. Electron-impact electronic-state excitation of para-benzoquinone

    Science.gov (United States)

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

    2018-03-01

    Angle resolved electron energy loss spectra (EELS) for para-benzoquinone (C6H4O2) have been recorded for incident electron energies of 20, 30, and 40 eV. Measured differential cross sections (DCSs) for electronic band features, composed of a combination of energetically unresolved electronic states, are subsequently derived from those EELS. Where possible, the obtained DCSs are compared with those calculated using the Schwinger multichannel method with pseudopotentials. These calculations were performed using a minimum orbital basis single configuration interaction framework at the static exchange plus polarisation level. Here, quite reasonable agreement between the experimental cross sections and the theoretical cross sections for the summation of unresolved states was observed.

  4. Electronic excitation induced modifications in elongated iron nanoparticle encapsulated multiwalled carbon nanotubes under ion irradiation

    Science.gov (United States)

    Saikiran, V.; Bazylewski, P.; Sameera, I.; Bhatia, Ravi; Pathak, A. P.; Prasad, V.; Chang, G. S.

    2018-05-01

    Multi-wall carbon nanotubes (MWCNT) filled with Fe nanorods were shown to have contracted and deformed under heavy ion irradiation. In this study, 120 MeV Ag and 80 MeV Ni ion irradiation was performed to study the deformation and defects induced in iron filled MWCNT under heavy ion irradiation. The structural modifications induced due to electronic excitation by ion irradiation were investigated employing high-resolution transmission electron microscopy, micro-Raman scattering experiments, and synchrotron-based X-ray absorption and emission spectroscopy. We understand that the ion irradiation causes modifications in the Fe nanorods which result in compressions and expansions of the nanotubes, and in turn leads to the buckling of MWCNT. The G band of the Raman spectra shifts slightly towards higher wavenumber and the shoulder G‧ band enhances with the increase of ion irradiation fluence, where the buckling wavelength depends on the radius 'r' of the nanotubes as exp[(r)0.5]. The intensity ratio of the D to G Raman modes initially decreases at the lowest fluence, and then it increases with the increase in ion fluence. The electron diffraction pattern and the high resolution images clearly show the presence of ion induced defects on the walls of the tube and encapsulated iron nanorods.

  5. Nucleon, Delta and Omega excited state spectra at three pion mass values

    International Nuclear Information System (INIS)

    Bulava, John; Edwards, Robert G.; Joo, Balint; Richards, David G.; Engelson, Eric; Lin, Huey-Wen; Morningstar, Colin; Wallace, Stephen J.

    2010-01-01

    The energies of the excited states of the Nucleon, Delta and Omega are computed in lattice QCD, using two light quarks and one strange quark on anisotropic lattices. The calculations are performed at three values of the pion mass: 392(4), 438(3) and 521(3) MeV. We employ the variational method with a basis of about ten interpolating operators enabling six energies to be distinguished clearly in each irreducible representation of the octahedral group. We compare our calculations of nucleon excited states with the low-lying experimental spectrum. There is reasonable agreement for the pattern of states.

  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. Measurement of Excitation Spectra in the ^{12}C(p,d) Reaction near the η^{'} Emission Threshold.

    Science.gov (United States)

    Tanaka, Y K; Itahashi, K; Fujioka, H; Ayyad, Y; Benlliure, J; Brinkmann, K-T; Friedrich, S; Geissel, H; Gellanki, J; Guo, C; Gutz, E; Haettner, E; Harakeh, M N; Hayano, R S; Higashi, Y; Hirenzaki, S; Hornung, C; Igarashi, Y; Ikeno, N; Iwasaki, M; Jido, D; Kalantar-Nayestanaki, N; Kanungo, R; Knöbel, R; Kurz, N; Metag, V; Mukha, I; Nagae, T; Nagahiro, H; Nanova, M; Nishi, T; Ong, H J; Pietri, S; Prochazka, A; Rappold, C; Reiter, M P; Rodríguez-Sánchez, J L; Scheidenberger, C; Simon, H; Sitar, B; Strmen, P; Sun, B; Suzuki, K; Szarka, I; Takechi, M; Tanihata, I; Terashima, S; Watanabe, Y N; Weick, H; Widmann, E; Winfield, J S; Xu, X; Yamakami, H; Zhao, J

    2016-11-11

    Excitation spectra of ^{11}C are measured in the ^{12}C(p,d) reaction near the η^{'} emission threshold. A proton beam extracted from the synchrotron SIS-18 at GSI with an incident energy of 2.5 GeV impinges on a carbon target. The momenta of deuterons emitted at 0° are precisely measured with the fragment separator (FRS) operated as a spectrometer. In contrast to theoretical predictions on the possible existence of deeply bound η^{'}-mesic states in carbon nuclei, no distinct structures are observed associated with the formation of bound states. The spectra are analyzed to set stringent constraints on the formation cross section and on the hitherto barely known η^{'}-nucleus interaction.

  8. Visualizing rotational wave functions of electronically excited nitric oxide molecules by using an ion imaging technique.

    Science.gov (United States)

    Mizuse, Kenta; Chizuwa, Nao; Ikeda, Dai; Imajo, Takashi; Ohshima, Yasuhiro

    2018-01-31

    Here we report the dissociative ionization imaging of electronically excited nitric oxide (NO) molecules to visualize rotational wave functions in the electronic excited state (A 2 Σ + ). The NO molecules were excited to a single rotational energy eigenstate in the first electronic excited state by a resonant nanosecond ultraviolet pulse. The molecules were then irradiated by a strong, circularly polarized femtosecond imaging pulse. Spatial distribution of the ejected N + and O + fragment ions from the dissociative NO 2+ was recorded as a direct measure of the molecular axis distribution using a high-resolution slice ion imaging apparatus. The circularly polarized probe pulse realizes the isotropic ionization and thus undistorted shapes of the functions can be visualized. Due to the higher ionization efficiency of the excited molecules relative to the ground state ones, signals from the excited NO were enhanced. We can, therefore, extract shapes of the square of rotational wave functions in the electronic excited state although the unexcited ground state molecules are the majority in an ensemble. The observed images show s-function-like and p-function-like shapes depending on the excitation wavelengths. These shapes well reflect the rotational (angular momentum) character of the prepared states. The present approach directly leads to the evaluation method of the molecular axis alignment in photo-excited ensembles, and it could also lead to a visualization method for excited state molecular dynamics.

  9. The multi-resolution capability of Tchebichef moments and its applications to the analysis of fluorescence excitation-emission spectra.

    Science.gov (United States)

    Li, Bao Qiong; Wang, Xue; Xu, Min Li; Zhai, Hong Lin; Chen, Jing; Liu, Jin Jin

    2017-12-21

    Fluorescence spectroscopy with an excitation-emission matrix (EEM) is a fast and inexpensive technique and has been applied to the detection of a very wide range of analytes. However, serious scattering and overlapping signals hinder the applications of EEM spectra. In this contribution, the multi-resolution capability of Tchebichef moments was investigated in depth and applied to the analysis of two EEM data sets (data set 1 consisted of valine-tyrosine-valine, tryptophan-glycine and phenylalanine, and data set 2 included vitamin B1, vitamin B2 and vitamin B6) for the first time. By means of the Tchebichef moments with different orders, the different information in the EEM spectra can be represented. It is owing to this multi-resolution capability that the overlapping problem was solved, and the information of chemicals and scatterings were separated. The obtained results demonstrated that the Tchebichef moment method is very effective, which provides a promising tool for the analysis of EEM spectra. It is expected that the applications of Tchebichef moment method could be developed and extended in complex systems such as biological fluids, food, environment and others to deal with the practical problems (overlapped peaks, unknown interferences, baseline drifts, and so on) with other spectra.

  10. The multi-resolution capability of Tchebichef moments and its applications to the analysis of fluorescence excitation-emission spectra

    Science.gov (United States)

    Li, Bao Qiong; Wang, Xue; Li Xu, Min; Zhai, Hong Lin; Chen, Jing; Liu, Jin Jin

    2018-01-01

    Fluorescence spectroscopy with an excitation-emission matrix (EEM) is a fast and inexpensive technique and has been applied to the detection of a very wide range of analytes. However, serious scattering and overlapping signals hinder the applications of EEM spectra. In this contribution, the multi-resolution capability of Tchebichef moments was investigated in depth and applied to the analysis of two EEM data sets (data set 1 consisted of valine-tyrosine-valine, tryptophan-glycine and phenylalanine, and data set 2 included vitamin B1, vitamin B2 and vitamin B6) for the first time. By means of the Tchebichef moments with different orders, the different information in the EEM spectra can be represented. It is owing to this multi-resolution capability that the overlapping problem was solved, and the information of chemicals and scatterings were separated. The obtained results demonstrated that the Tchebichef moment method is very effective, which provides a promising tool for the analysis of EEM spectra. It is expected that the applications of Tchebichef moment method could be developed and extended in complex systems such as biological fluids, food, environment and others to deal with the practical problems (overlapped peaks, unknown interferences, baseline drifts, and so on) with other spectra.

  11. Analytic treatment of the excited instability spectra of the magnetically charged SU(2) Reissner-Nordström black holes

    Energy Technology Data Exchange (ETDEWEB)

    Hod, Shahar [The Ruppin Academic Center, Emeq Hefer 40250 (Israel); The Hadassah Academic College, Jerusalem 91010 (Israel)

    2017-03-14

    The magnetically charged SU(2) Reissner-Nordström black-hole solutions of the coupled nonlinear Einstein-Yang-Mills field equations are known to be characterized by infinite spectra of unstable (imaginary) resonances {ω_n(r_+,r_−)}{sub n=0}{sup n=∞} (here r{sub ±} are the black-hole horizon radii). Based on direct numerical computations of the black-hole instability spectra, it has recently been observed that the excited instability eigenvalues of the magnetically charged black holes exhibit a simple universal behavior. In particular, it was shown that the numerically computed instability eigenvalues of the magnetically charged black holes are characterized by the small frequency universal relation ω{sub n}(r{sub +}−r{sub −})=λ{sub n}, where {λ_n} are dimensionless constants which are independent of the black-hole parameters. In the present paper we study analytically the instability spectra of the magnetically charged SU(2) Reissner-Nordström black holes. In particular, we provide a rigorous analytical proof for the numerically-suggested universal behavior ω{sub n}(r{sub +}−r{sub −})=λ{sub n} in the small frequency ω{sub n}r{sub +}≪(r{sub +}−r{sub −})/r{sub +} regime. Interestingly, it is shown that the excited black-hole resonances are characterized by the simple universal relation ω{sub n+1}/ω{sub n}=e{sup −2π/√3}. Finally, we confirm our analytical results for the black-hole instability spectra with numerical computations.

  12. Highly ionized xenon spectra (95-260 Angstroms) excited in TFR Tokamak plasmas

    International Nuclear Information System (INIS)

    Breton, C.; Demichelis, C.; Hecq, W.; Mattioli, M.; Ramette, J.; Saoutic, B.; Bauche-Arnoult, C.; Bauche, J.; Wyart, J.F.

    1987-06-01

    The Xe spectrum in the 95-260 Angstroms spectral region, excited in TFR Tokamak plasmas, has been recorded by a grazing incidence multichannel spectrometer. Several lines in the Cu- and Zn-like isoelectronic sequences as well as a broad band (due to the superposition of unresolved transition arrays strongly mixed by configuration interaction) have been identified

  13. iSpectra: An Open Source Toolbox For The Analysis of Spectral Images Recorded on Scanning Electron Microscopes.

    Science.gov (United States)

    Liebske, Christian

    2015-08-01

    iSpectra is an open source and system-independent toolbox for the analysis of spectral images (SIs) recorded on energy-dispersive spectroscopy (EDS) systems attached to scanning electron microscopes (SEMs). The aim of iSpectra is to assign pixels with similar spectral content to phases, accompanied by cumulative phase spectra with superior counting statistics for quantification. Pixel-to-phase assignment starts with a threshold-based pre-sorting of spectra to create groups of pixels with identical elemental budgets, similar to a method described by van Hoek (2014). Subsequent merging of groups and re-assignments of pixels using elemental or principle component histogram plots enables the user to generate chemically and texturally plausible phase maps. A variety of standard image processing algorithms can be applied to groups of pixels to optimize pixel-to-phase assignments, such as morphology operations to account for overlapping excitation volumes over pixels located at phase boundaries. iSpectra supports batch processing and allows pixel-to-phase assignments to be applied to an unlimited amount of SIs, thus enabling phase mapping of large area samples like petrographic thin sections.

  14. 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.

  15. Raman spectra of normal and cancerous mouse mammary gland tissue using near infrared excitation energy

    Science.gov (United States)

    Naik, Vaman; Serhatkulu, G. K.; Dai, H.; Shukla, N.; Weber, R.; Thakur, J. S.; Freeman, D. C.; Pandya, A. K.; Auner, G. W.; Naik, R.; Miller, R. F.; Cao, A.; Klein, M. D.; Rabah, R.

    2006-03-01

    Raman spectra of normal mammary gland tissues, malignant mammary gland tumors, and lymph nodes have been recorded using fresh tissue from mice. Tumors were induced in mice by subcutaneously injecting 4T1 BALB/c mammary tumor (a highly malignant) cell line. The Raman spectra were collected using the same tissues that were examined by histopathology for determining the cancerous/normal state of the tissue. Differences in various peak intensities, peak shifts and peak ratios were analyzed to determine the Raman spectral features that differentiate mammary gland tumors from non-tumorous tissue. Tissues that were confirmed by pathology as cancerous (tumors) show several distinctive features in the Raman spectra compared to the spectra of the normal tissues. For example, the cancerous tissues show Raman peaks at 621, 642, 1004, 1032, 1175 and 1208 cm-1 that are assignable to amino acids containing aromatic side-chains such as phenylalanine, tryptophan and tyrosine. Further, the cancerous tissues show a greatly reduced level of phospholipids compared to the normal tissues. The Raman spectral regions that are sensitive to pathologic alteration in the tissue will be discussed.

  16. Momentum spectra for single and double electron ionization of He in relativistic collisions

    International Nuclear Information System (INIS)

    Wood, C.J.; Olson, R.E.

    1997-08-01

    The complete momentum spectra for single and double ionization of He by 1GeV/u (β=0.88) U 92+ have been investigated using a classical trajectory Monte Carlo method corrected for the relativistic projectile. The 1/r 12 electron-electron interaction has been included in the post-collision region for double ionization to incorporate the effects of both the nuclear-electron and electron-electron ionizing interactions, and to access the effects of electron correlation in the electron spectra. Experimental measurements were able to determine the longitudinal momentum spectra for single ionization; these observations are in accordance with the theoretical predictions for the three-body momentum balance between projectile, recoil ion, and ionized electron. In particular, the Lorentz contraction of the Coulomb interaction of the projectile manifests itself in the decrease of the post-collision interaction of the projectile with the electron and recoil ion, causing them to recoil back-to-back as in the case for a short electromagnetic pulse. This feature is clearly displayed in both the theoretical and experimental longitudinal momentum spectra, and by comparing to calculations that are performed at the same collision speed but do not include the relativistic potentials. Moreover, collision plane spectra of the three particles demonstrate that the momenta of the recoil ion and ionized electron are preferentially equal, and opposite, to each other. The electron spectra for double ionization show that the inclusion of the electron-electron interaction in the post-collision regime partitions the combined ionization momentum of the electrons so that the electrons are preferentially emitted in opposite azimuthal angles to one another. This is in contrast to calculations made assuming independent electrons. (orig.)

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

    International Nuclear Information System (INIS)

    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

  18. 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

  19. Investigations of the electron paramagnetic resonance spectra of ...

    Indian Academy of Sciences (India)

    2015-11-27

    Nov 27, 2015 ... The EPR spectra for VO2+ in CaO–Al2O3–SiO2 system are calculated using complete diagonalization method (CDM) and perturbation theory method (PTM). The calculated results are in good agreement with the observed values. By comparing the calculated results by CDM and PTM in a wide range of ...

  20. Role of thermal excitation in ultrafast energy transfer in chlorosomes revealed by two-dimensional electronic spectroscopy.

    Science.gov (United States)

    Jun, Sunhong; Yang, Cheolhee; Kim, Tae Wu; Isaji, Megumi; Tamiaki, Hitoshi; Ihee, Hyotcherl; Kim, Jeongho

    2015-07-21

    Chlorosomes are the largest light harvesting complexes in nature and consist of many bacteriochlorophyll pigments forming self-assembled J-aggregates. In this work, we use two-dimensional electronic spectroscopy (2D-ES) to investigate ultrafast dynamics of excitation energy transfer (EET) in chlorosomes and their temperature dependence. From time evolution of the measured 2D electronic spectra of chlorosomes, we directly map out the distribution of the EET rate among the manifold of exciton states in a 2D energy space. In particular, it is found that the EET rate varies gradually depending on the energies of energy-donor and energy-acceptor states. In addition, from comparative 2D-ES measurements at 77 K and room temperature, we show that the EET rate exhibits subtle dependence on both the exciton energy and temperature, demonstrating the effect of thermal excitation on the EET rate. This observation suggests that active thermal excitation at room temperature prevents the excitation trapping at low-energy states and thus promotes efficient exciton diffusion in chlorosomes at ambient temperature.

  1. Comparative Studies in the Fluorescence and Excitation Spectra of 3-Hydroxyflavone and 2(2 '-Heteroaryl)-3-Hydroxy-4H-Chromen-4-Ones

    Science.gov (United States)

    Kaur, R.; Kaur, K.; Bansal, M.

    2017-05-01

    The absorption, fluorescence, and excitation spectra of FHC and THC have been studied and compared with 3HF in cyclohexane, acetonitrile, and methanol. Anion formation in acetonitrile and methanol has been observed in all three flavonols in the order THC-FHC-3HF in their ground states. As excitation and absorption spectra are similar in all the cases (including the anion one), it is possible to observe the absorption spectra of the pure anion of the flavonols in neutral solvents, which is difficult to measure directly.

  2. Excitation energy spectra of the Λc and Λb baryons in a finite-size diquark model

    Science.gov (United States)

    Kumakawa, Kento; Jido, Daisuke

    2017-12-01

    The excitation energies of the Λc and Λb baryons are investigated in a finite-size diquark potential model, in which the heavy baryons are treated as bound states of a charm quark and a scalar-isoscalar diquark. The diquark is considered as a sizable object. The quark-diquark interaction is calculated as a sum of the quark-quark interaction that is assumed to be half of the quark-antiquark interaction for the color singlet. The potential parameters in the quark-antiquark interaction are fixed so as to reproduce the charmonium spectrum. We find the diquark size to be 1.1 fm for the diquark mass 0.5 GeV/c2 to reproduce the 1p excitation energy of Λc. In this model, the Λc and Λb excitation spectra are reproduced well, while this model does not explain Λc(2765), whose isospin and spin-parity are still unknown. Thus, the detailed properties of Λc(2765) are very important to the presence of the diquark in heavy baryons as an effective constituent. We also discuss the Ξc spectrum with the scalar strange diquark.

  3. 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.

  4. Theoretical study of Raman chirped adiabatic passage by X-ray absorption spectroscopy: Highly excited electronic states and rotational effects

    Energy Technology Data Exchange (ETDEWEB)

    Engin, Selma [Sorbonne Universités, UPMC Univ Paris 06, UMR 7614, Laboratoire de Chimie Physique Matière et Rayonnement, F-75005 Paris (France); CNRS, UMR 7614, Laboratoire de Chimie Physique Matière et Rayonnement, F-75005 Paris (France); Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Sisourat, Nicolas, E-mail: Nicolas.Sisourat@upmc.fr; Selles, Patricia; Taïeb, Richard; Carniato, Stéphane [Sorbonne Universités, UPMC Univ Paris 06, UMR 7614, Laboratoire de Chimie Physique Matière et Rayonnement, F-75005 Paris (France); CNRS, UMR 7614, Laboratoire de Chimie Physique Matière et Rayonnement, F-75005 Paris (France)

    2014-06-21

    Raman Chirped Adiabatic Passage (RCAP) is an efficient method to climb the vibrational ladder of molecules. It was shown on the example of fixed-in-space HCl molecule that selective vibrational excitation can thus be achieved by RCAP and that population transfer can be followed by X-ray Photoelectron spectroscopy [S. Engin, N. Sisourat, P. Selles, R. Taïeb, and S. Carniato, Chem. Phys. Lett. 535, 192–195 (2012)]. Here, in a more detailed analysis of the process, we investigate the effects of highly excited electronic states and of molecular rotation on the efficiency of RCAP. Furthermore, we propose an alternative spectroscopic way to monitor the transfer by means of X-ray absorption spectra.

  5. Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds.

    Science.gov (United States)

    Feixas, Ferran; Vandenbussche, Jelle; Bultinck, Patrick; Matito, Eduard; Solà, Miquel

    2011-12-14

    Aromaticity is a property usually linked to the ground state of stable molecules. Although it is well-known that certain excited states are unquestionably aromatic, the aromaticity of excited states remains rather unexplored. To move one step forward in the comprehension of aromaticity in excited states, in this work we analyze the electron delocalization and aromaticity of a series of low-lying excited states of cyclobutadiene, benzene, and cyclooctatetraene with different multiplicities at the CASSCF level by means of electron delocalization measures. While our results are in agreement with Baird's rule for the aromaticity of the lowest-lying triplet excited state in annulenes having 4nπ-electrons, they do not support Soncini and Fowler's generalization of Baird's rule pointing out that the lowest-lying quintet state of benzene and septet state of cyclooctatetraene are not aromatic.

  6. Thermal annealing and transient electronic excitations induced interfacial and magnetic effects on Pt/Co/Pt trilayer

    Science.gov (United States)

    Sehdev, Neeru; Medwal, Rohit; Malik, Rakesh; Kandasami, Asokan; Kanjilal, Dinakar; Annapoorni, S.

    2018-04-01

    Present study investigates the importance of thermal annealing and transient electronic excitations (using 100 MeV oxygen ions) in assisting the interfacial atomic diffusion, alloy composition, and magnetic switching field distributions in Pt/Co/Pt stacked trilayer. X-ray diffraction analysis reveals that thermal annealing results in the formation of the face centered tetragonal L1°CoPt phase. The Rutherford back scattering spectra shows a trilayer structure for as-deposited and as-irradiated films. Interlayer mixing on the thermally annealed films further improves by electronic excitations produced by high energy ion irradiation. Magnetically hard face centered tetragonal CoPt alloy retains its hard phase after ion irradiation and reveals an enhancement in the structural ordering and magnetic stability. Enhancement in the homogeneity of alloy composition and its correlation with the magnetic switching field is evident from this study. A detailed investigation of the contributing parameters shows that the magnetic switching behaviour varies with the type of thermal annealing, transient electronic excitations of ion beams and combination of these processes.

  7. 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

  8. Excitation spectra of retinal by multiconfiguration pair-density functional theory.

    Science.gov (United States)

    Dong, Sijia S; Gagliardi, Laura; Truhlar, Donald G

    2018-03-07

    Retinal is the chromophore in proteins responsible for vision. The absorption maximum of retinal is sensitive to mutations of the protein. However, it is not easy to predict the absorption spectrum of retinal accurately, and questions remain even after intensive investigation. Retinal poses a challenge for Kohn-Sham density functional theory (KS-DFT) because of the charge transfer character in its excitations, and it poses a challenge for wave function theory because the large size of the molecule makes multiconfigurational perturbation theory methods expensive. In this study, we demonstrate that multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to predict the vertical excitation energies of 11-Z retinal, and it reproduces the experimentally determined absorption band widths and peak positions better than complete active space second-order perturbation theory (CASPT2). The consistency between complete active space self-consistent field (CASSCF) and KS-DFT dipole moments is demonstrated to be a useful criterion in selecting the active space. We also found that the nature of the terminal groups and the conformations of retinal play a significant role in the absorption spectrum. By considering a thermal distribution of conformations, we predict an absorption spectrum of retinal that is consistent with the experimental gas-phase spectrum. The location of the absorption peak and the spectral broadening based on MC-PDFT calculations agree better with experiments than those of CASPT2.

  9. Evidence for resonance electron transfer in photon excited X-ray ...

    Indian Academy of Sciences (India)

    with the experimental values and (3) to compare the experimental values obtained by photon excitation with those measured by electron excitation in the available cases. 2. Experimental details. In the present investigations, a Philips 1410 wavelength dispersive plane crystal spectrometer was used. The principle involved ...

  10. Briefly on electronic excitation induced by radiation in a molecular target

    International Nuclear Information System (INIS)

    Bednar, J.

    1985-01-01

    Characteristic microscopic features of the absorption of photons and ionizing radiation by isolated molecules are called to mind of chemists and biologists. The elementary process of induction of electronic excitation localized on a single molecule has important bearing on collective excitation in condensed biological matter. (author)

  11. The EMP excitation of radiation by the pulsed relativistic electron beam

    International Nuclear Information System (INIS)

    Balakirev, V.A.; Sidelnikov, G.L.

    1996-01-01

    The mechanisms of excitation of ultra-wideband electromagnetic pulses (EMP) by short pulses of high-current relativistic electron beams were proposed and investigated. It is shown that the transformation efficiency of the bunch kinetic energy to the excited energy of the EMP can be very significant. (author). 2 figs., 4 refs

  12. Surface excitations in electron backscattering from silicon surfaces

    Czech Academy of Sciences Publication Activity Database

    Zemek, Josef; Jiříček, Petr; Lesiak, B.; Jablonski, A.

    2004-01-01

    Roč. 562, - (2004), s. 92-100 ISSN 0039-6028 R&D Projects: GA ČR GA202/02/0237 Institutional research plan: CEZ:AV0Z1010914 Keywords : electron-solid interactions * electron-solid scattering and transmission-elastic * electron-solid scattering and transmission-inelastic * Monte Carlo simulation * electron bombardment * silicon Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.168, year: 2004

  13. Modifications of poly (vinilydene fluoride) under electronic excitations produced by charged particles (heavy ions and electrons)

    International Nuclear Information System (INIS)

    Fina, A.

    1990-04-01

    Some of the physico-chemical properties of organic solids like conductivity or permeation can be improved by irradiation. The aim of this work is to characterize modifications induced in poly (vinylidene fluoride) films (PVDF) by charged particles (ions and electrons), with electronic stopping power, for doses ranging from zero to twenty G-Grays. Influence of dose, density of electronic excitations, and flux (in particles per square centimeter), and the nature of defects induced by the beam, were studied with two methods: X-ray Photoelectron Spectroscopy (or XPS) for surface analysis, and electron Spin Resonance (or ESR) to probe the bulk of the film. Three ranges of doses are revealed in view of experimental results. At lower doses, PVDF undergoes deshydrofluorination induced by desorption; it is a low modifications regime. For intermediate range doses, conjugated carbon backbones of polyene compounds are produced. At higher doses, intermolecular interactions between the resulting fragments give a crosslinked network. For the upper limit of doses used, bond breaking results in a non reversible degradation of PVDF. In this last situation, direct atomic displacement of target atoms, is not negligible [fr

  14. An exciton approach to the excited states of two electron atoms. I Formalism and interpretation

    International Nuclear Information System (INIS)

    Schipper, P.E.

    1985-01-01

    The exciton model is formally applied to a description of the excited states of two electron atoms with the explicit inclusion of exchange. The model leads to a conceptually simple framework for the discussion of the electronic properties of the archetypical atomic electron pair

  15. Excitation and dissociation of molecules by low-energy (0-15 eV) electrons

    International Nuclear Information System (INIS)

    Verhaart, G.J.

    1980-01-01

    The author deals with excitation and dissociation processes which result from the interaction between low-energy (0.15 eV) electrons and molecules. Low-energy electron-impact spectroscopy is used to gain a better knowledge of the electronic structure of halomethanes, ethylene and some of its halogen substituted derivatives, and some more complex organic molecules. (Auth.)

  16. 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

  17. Creation and evolution of excited states in anthracene crystals bombarded by electrons

    International Nuclear Information System (INIS)

    Klein, G.

    1978-01-01

    A qualitative description of the kinematics of excited states in anthracene crystals bombarded by electrons is given. It is compared with experimental results concerning scintillation decay curves, and magnetic field effects on the prompt and delayed components of the scintillation

  18. Paradigms and challenges for bioapplication of rare earth upconversion luminescent nanoparticles: small size and tunable emission/excitation spectra.

    Science.gov (United States)

    Sun, Ling-Dong; Wang, Ye-Fu; Yan, Chun-Hua

    2014-04-15

    Rare earth (RE) materials, which are excited in the ultraviolet and emit in the visible light spectrum, are widely used as phosphors for lamps and displays. In the 1960's, researchers reported an abnormal emission phenomenon where photons emitted from a RE element carried more energy than those absorbed, owing to the sequential energy transfer between two RE ions--Yb(3+)-sensitized Er(3+) or Tm(3+)--in the solid state. After further study, researchers named this abnormal emission phenomenon upconversion (UC) emission. More recent approaches take advantage of solution-based synthesis, which allows creation of homogenous RE nanoparticles (NPs) with controlled size and structure that are capable of UC emission. Such nanoparticles are useful for many applications, especially in biology. For these applications, researchers seek small NPs with high upconversion emission intensity. These UCNPs have the potential to have multicolor and tunable emissions via various activators. A vast potential for future development remains by developing molecular antennas and energy transfer within RE ions. We expect UCNPs with optimized spectra behavior to meet the increasing demand of potential applications in bioimaging, biological detection, and light conversion. This Account focuses on efforts to control the size and modulate the spectra of UCNPs. We first review efforts in size control. One method is careful control of the synthesis conditions to manipulate particle nucleation and growth, but more recently researchers have learned that the doping conditions can affect the size of UCNPs. In addition, constructing homogeneous core/shell structures can control nanoparticle size by adjusting the shell thickness. After reviewing size control, we consider how diverse applications impose different requirements on excitation and/or emission photons and review recent developments on tuning of UC spectral profiles, especially the extension of excitation/emission wavelengths and the adjustment

  19. Nucleon, Δ and Ω excited state spectra in Nf=2+1 lattice QCD

    International Nuclear Information System (INIS)

    Bulava, J.; Edwards, R.G.; Joo, B.; Richards, D.G.; Engelson, E.; Wallace, S.J.; Lin, H.W.; Morningstar, C.

    2010-04-01

    The energies of the excited states of the Nucleon, Δ and Ω and are computed in lattice QCD, using two light quarks and one strange quark on anisotropic lattices. The calculation is performed at three values of the light quark mass, corresponding to pion masses m π =392(4), 438(3) and 521(3) MeV. We employ the variational method with a large basis of interpolating operators enabling six energies in each irreducible representation of the lattice to be distinguished clearly. We compare our calculation with the low-lying experimental spectrum, with which we nd reasonable agreement in the pattern of states. The need to include operators that couple to the expected multi-hadron states in the spectrum is clearly identified. (orig.)

  20. Electron impact excitation of helium in Debye plasma

    Energy Technology Data Exchange (ETDEWEB)

    Diallo, S.; Gomis, L.; Faye, I. G.; Tall, M. S.; Diédhiou, I. [Département de Physique, Faculté des Sciences and Techniques, Université Cheikh Anta Diop, Dakar-Fann (Senegal); Diatta, C. S. [Institut International des Sciences et de Technologie, 28 Avenue des Ambassadeurs Dakar-Fann (Senegal); Zammit, M. [ARC Centre for Antimatter-Matter Studies, Curtin University, GPO Box U1987, Perth, Western Australia 6845 (Australia)

    2015-03-15

    The probability, differential, and integral scattering cross sections of the 1{sup 1}S→2{sup 1}S and 1{sup 1}S→2{sup 1}P transitions of helium have been calculated in the first Born approximation. The projectile-target interactions depending on the temperature and the density of plasma are described by the Debye-Hückel model. Wave functions of the target before and after collision were modeled by non orthogonal Hartree-Fock orbitals. The wave functions parameters are calculated with the Ritz variational method. We improve our unscreened first Born approximation integral cross sections by using the BE-scaled (B stands for binding energy and E excitation energy) method. The second Born approximation has also been used to calculate the excitation cross sections in Debye plasma. Our calculations are compared to other theoretical and experimental results where applicable.

  1. The application and comparison of several chemometric methods of excitation-emission matrix spectra in studying the interactions of metal complexes with DNA

    International Nuclear Information System (INIS)

    Zhang Fang; Zhang Qianqian; Wang Weiguo; Zhu Chenjian; Wang Xiulin

    2007-01-01

    The interactions of fs DNA and two metal complexes [Cu(phen)SO 4 ].2H 2 O and [Ni(phen)SO 4 ].2H 2 O were explored by several chemometric methods, including parallel factor (PARAFAC), singular value decomposition-least squares (SVD-LS), and singular value decomposition-nonnegative least squares (SVD-NNLS) of excitation-emission matrix spectra (EEMs). The applications of SVD-LS and SVD-NNLS in this domain have been discussed. Rayleigh scatter part is avoided by ordered zero and reconstructed by linear interpolation. The importance of avoiding Rayleigh scatter has also been discussed. All the three methods do well in qualitative analysis. SVD-LS does best in present small changes of ethidium bromide (EB). In order to get accurate results, PARAFAC and SVD-NNLS can be utilized together in quantitative analysis. All the three chemometric methods indicate that the DNA binding modes of [Cu(phen)SO 4 ].2H 2 O are hydrogen bond effect and intercalation, while intercalation is the only DNA binding mode for [Ni(phen)SO 4 ].2H 2 O. These results are verified by the electronic absorption and emission fluorescence spectra. Just like PARAFAC, both SVD-LS and SVD-NNLS are proven to be convenient and convincing in studying the interactions between nucleic acids and complexes

  2. Electronic absorption spectra of rare earth (III) species in NaCl-2CsCl eutectic based melts

    Science.gov (United States)

    Volkovich, V. A.; Ivanov, A. B.; Yakimov, S. M.; Tsarevskii, D. V.; Golovanova, O. A.; Sukhikh, V. V.; Griffiths, T. R.

    2016-09-01

    Electronic absorption spectra of ions of trivalent rare earth elements were measured in the melts based on NaCl-2CsCl eutectic in the wavelength ranges of 190-1350 and 1450-1700 nm. The measurements were performed at 550-850 °C. The EAS of Y, La, Ce and Lu containing melts have no absorption bands in the studied regions. For the remaining REEs (Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) the absorption bands in the EAS were assigned to the corresponding f-f electron transitions. The Stark effect was observed for Yb(III) F5/2 excited state. Increasing temperature leads to decreasing intensity of the absorption bands, except for the bands resulting from hypersensitive transitions. Beer's law was confirmed up to 0.4 M solutions of REE.

  3. Fluorescence excitation-emission matrix spectra coupled with parallel factor and regional integration analysis to characterize organic matter humification.

    Science.gov (United States)

    He, Xiao-Song; Xi, Bei-Dou; Li, Xiang; Pan, Hong-Wei; An, Da; Bai, Shuo-Guo; Li, Dan; Cui, Dong-Yu

    2013-11-01

    The present several humification indexes cannot provide the whole fluorescence information on organic matter composition and the evaluation results from them are inconsistent sometimes. In this study, fluorescence excitation-emission matrix spectra coupled with parallel factor analysis and fluorescence regional integration analysis were utilized to investigate organic matter humification, and the projection pursuit cluster (PPC) model was applied to form a suitable index for overcoming the difficulties in multi-index evaluation. The result showed that the ratio between the volume of humic- and fulvic-like fluorescence region and the volume of protein-like fluorescence region not only revealed the heterogeneity of organic matter, but also provided more accurate information on organic matter humification. In addition, the results showed that the PPC model could be used to characterize integrally the humification, and the projected characteristic value calculated from the PPC model could be used as the integrated humification evaluation index. Copyright © 2013 Elsevier Ltd. All rights reserved.

  4. Electronic excitations in metallic systems: from defect annihilation to track formation

    International Nuclear Information System (INIS)

    Dunlop, A.; Lesueur, D.

    1991-01-01

    This paper presents an overview of the effects of high electronic energy deposition in metallic targets irradiated with GeV heavy ions. The main result of these investigations is that high electronic excitations lead to various and sometimes conflicting effects according to the nature of the target: - partial annealing of the defects induced by elastic collisions, - creation of additional disorder, - phase transformation (tracks formation and amorphization), - anisotropic growth. These different effects of high electronic energy deposition in metallic targets are probably manifestations at various degrees of the same basic energy transfer process between the excited electrons and the target atoms. Up to now no theoretical model explains these effects. 24 refs

  5. Nonequilibrium Dynamics in a Quasi-Two-Dimensional Electron Plasma after Ultrafast Intersubband Excitation

    International Nuclear Information System (INIS)

    Lutgen, S.; Kaindl, R.A.; Woerner, M.; Elsaesser, T.; Hase, A.; Kuenzel, H.; Gulia, M.; Meglio, D.; Lugli, P.

    1996-01-01

    The dynamics of electrons in GaInAs/AlInAs quantum wells is studied after excitation from the n=1 to the n=2 conduction subband. Femtosecond pump-probe experiments demonstrate for the first time athermal distributions of n=1 electrons on a surprisingly long time scale of 2ps. Thermalization involves intersubband scattering of excited electrons via optical phonon emission with a time constant of 1ps and intrasubband Coulomb and phonon scattering. Ensemble Monte Carlo simulations show that the slow electron equilibration results from Pauli blocking and screening of carrier-carrier scattering. copyright 1996 The American Physical Society

  6. The [NeIV] Lines in High Excitation Gaseous Nebulae.

    Science.gov (United States)

    Aller, L H

    1970-04-01

    The "forbidden" lines of three times ionized neon are among the most precious indicators of electron temperature and excitation. They are also predicted to be among the strongest lines observed in the far ultraviolet spectra of high excitation nebulae.

  7. Electron excitation collision strengths for positive atomic ions: a collection of theoretical data

    Energy Technology Data Exchange (ETDEWEB)

    Merts, A.L.; Mann, J.B.; Robb, W.D.; Magee, N.H. Jr.

    1980-03-01

    This report contains data on theoretical and experimental cross sections for electron impact excitation of positive atomic ions. It is an updated and corrected version of a preliminary manuscript which was used during an Atomic Data Workshop on Electron Excitation of Ions held at Los Alamos in November 1978. The current status of quantitative knowledge of collisional excitation collision strengths is shown for highly stripped ions where configuration mixing, relativistic and resonance effects may be important. The results show a reasonably satisfactory state for first-row isoelectronic ions and indicate that a considerable amount of work remains to be done for second-row and heavier ions.

  8. Electronic spectra of anions intercalated in layered double hydroxides

    Indian Academy of Sciences (India)

    Transition metal complexes intercalated in layered double hydroxides have a different electronic structure as compared to their free state owing to their confinement within the interlayer gallery. UV–Vis absorptions of the intercalated complex anions show a significant shift as compared to their free state. The ligand to metal ...

  9. Electronic absorption spectra and nonlinear optical properties of ...

    Indian Academy of Sciences (India)

    Administrator

    These materials find numerous device applications, from lasers to optical switches and electronics. 1. So far, the organic π-conjugated molecules have been considered mostly for this pur- pose because of their easy functionalization to fine tune the desired properties and the ease of fabrica- tion and integration into devices.

  10. Determination of the in vivo redox potential using roGFP and fluorescence spectra obtained from one-wavelength excitation

    Science.gov (United States)

    Wierer, S.; Elgass, K.; Bieker, S.; Zentgraf, U.; Meixner, A. J.; Schleifenbaum, F.

    2011-02-01

    The analysis of molecular processes in living (plant) cells such as signal transduction, DNA replication, carbon metabolism and senescence has been revolutionized by the use of green fluorescent protein (GFP) and its variants as specific cellular markers. Many cell biological processes are accompanied by changes in the intracellular redox potential. To monitor the redox potential, a redox-sensitive mutant of GFP (roGFP) was created, which shows changes in its optical properties in response to changes in the redox state of its surrounding medium. For a quantitative analysis in living systems, it is essential to know the optical properties of roGFP in vitro. Therefore, we applied spectrally resolved fluorescence spectroscopy on purified roGFP exposed to different redox potentials to determine shifts in both the absorption and the emission spectra of roGFP. Based on these in vitro findings, we introduce a new approach using one-wavelength excitation to use roGFP for the in vivo analysis of cell biological processes. We demonstrate the ability this technique by investigating chloroplast-located Grx1-roGFP2 expressing Arabidopsis thaliana cells as example for dynamically moving intracellular compartments. This is not possible with the two-wavelength excitation technique established so far, which hampers a quantitative analysis of highly mobile samples due to the time delay between the two measurements and the consequential displacement of the investigated area.

  11. Solvent effects on electronic excitations of an organic chromophore

    OpenAIRE

    Zuehlsdorff, Tim Joachim; Haynes, Peter D; Hanke, Felix; Payne, Michael Christopher; Hine, Nicholas DM

    2016-01-01

    In this work we study the solvatochromic shift of a selected low energy excited state of alizarin in water by using a linear-scaling implementation of large-scale time-dependent density functional theory (TDDFT). While alizarin, a small organic dye, is chosen as a simple example of solute-solvent interactions, the findings presented here have wider ramifications for the realistic modelling of dyes, paints and pigment-protein complexes. We find that about 380 molecules of explicit water need t...

  12. 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.

  13. Nature of electronic excitations in pentaerythritol tetranitrate crystals doped with 9,10-phenanthrenequinone

    Science.gov (United States)

    Garifzianova, Guzel; Tsyshevskiy, Roman; Zverev, Anton; Mitrofanov, Anatoly; Kuklja, Maija

    Electronic properties, optical absorption and chemical reactivity of organic ketones and quinone molecules have been widely studied because of their ability to abstract hydrogen atoms from other organic molecules once excited to the highly reactive 3(n, π*) state. Most of these studies were done for liquid solutions. In this joint theoretical and experimental study, we focused on excited states of pentaerythritol tetranitrate (PETN) crystals doped with 9,10-phenanthrenequinone (PQ) molecules. We explored electronic properties of the system and estimated energies of the electronic excitations. It was found that PQ molecule in its excited triplet state can catalyze unusual decomposition pathways of PETN, which are not attainable through the potential surface of the ground state. We discuss mechanisms of such autocatalytic reactions in PETN-PQ complexes. Research is supported by the US ONR (Grants N00014-16-1-2069 and N00014-16-1-2346) and NSF. We used NERSC, XSEDE and MARCC computational resources.

  14. X-ray absorption and infrared spectra of water and ice: A first-principles electronic structure study

    Science.gov (United States)

    Chen, Wei

    Water is of essential importance for chemistry and biology, yet the physics concerning many of its distinctive properties is not well known. In this thesis we present a theoretical study of the x-ray absorption (XA) and infrared (IR) spectra of water in liquid and solid phase. Our theoretical tools are the density functional theory (DFT), Car-Parrinello (CP) molecular dynamics (MD), and the so-called GW method. Since a systematic review of these ab initio methods is not the task of this thesis, we only briefly recall the main concepts of these methods as needed in the course of our exposition. The focus is, instead, an investigation of what is the important physics necessary for a better description of these excitation processes, in particular, core electron excitations (in XA) that reveal the local electronic structure, and vibrational excitations (in IR) associated to the molecular dynamics. The most interesting question we are trying to answer is: as we include better approximations and more complete physical descriptions of these processes, how do the aforementioned spectra reflect the underlying hydrogen-bonding network of water? The first part of this thesis consists of the first four chapters, which focus on the study of core level excitation of water and ice. The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, even the small effects of a temperature change in the liquid, are reproduced with quantitative detail using molecular configurations generated by ab initio molecular dynamics. We find that the spectral shape is controlled by two major modifications of the short range order that mark the transition from ice to water. One is associated to dynamic breaking of the hydrogen bonds which leads to a strong enhancement of the pre-edge intensity in the liquid. The other is due to densification, which follows the partial collapse of the hydrogen bond network and is

  15. Different effect of solvent on electronic and vibrational spectra

    Czech Academy of Sciences Publication Activity Database

    Kapitán, Josef; Šebek, Jiří; Bouř, Petr

    7A, - (2006), s. 245-247. ISBN 90-6764-443-9. ISSN 1573-4196. [International Conference of Computational Methods in Sciences and Engineering 2006 (ICCMSE 2006). Chaina, 27.10.2006-02.11.2006] R&D Projects: GA ČR(CZ) GA203/06/0420 Institutional research plan: CEZ:AV0Z40550506 Keywords : Raman optical activity * electronic circular dichroism * peptides * quantum chemical computations Subject RIV: CF - Physical ; Theoretical Chemistry

  16. The doping sites in Eu2+-doped AIBIIPO4 phosphors and their consequence on the photoluminescence excitation spectra

    Science.gov (United States)

    Amer, M.; Boutinaud, P.

    2018-02-01

    The energy corresponding to the excitation edge in Eu2+-doped phosphate phosphors of the type AIBIIPO4 (AI = monovalent cation, BII = divalent cation) is calculated from the knowledge of two crystal-structure-related factors he(X(i)) and Fc(X(i)) which are connected respectively to the crystal field splitting (CFS) and the centroid energy (Ec) of the excited 4f65d1 electron configuration of Eu2+. The calculation is carried out for each cation site X(i) available for Eu2+ in 25 different compositions of AIBIIPO4 including NaZnPO4-Eu2+ for which the luminescence is firstly reported. Our results indicate (1) that is it possible to identify the nature of the cation site that contributes to the excitation edge of Eu2+ in AIBIIPO4 within an accuracy of±1000 cm-1 and (2) that the method can be used as a tool for the predictive design of AIBIIPO4 - Eu2+ phosphors applicable in solid state LED-based lighting.

  17. Electronically driven adsorbate excitation mechanism in femtosecond-pulse laser desorption

    DEFF Research Database (Denmark)

    Brandbyge, Mads; Hedegård, Per; Heinz, T. F.

    1995-01-01

    a systematic theoretical treatment of this coupling process in the language of an electronic friction, which generates Langevin noise in the adsorbate center-of-mass degrees of freedom, while the electronic degrees of freedom are at a high temperature. Starting from an influence-functional path......-integral description, a simple formula for the electronic friction is defined which is valid at all electronic temperatures. At low temperatures the formalism makes contact with the electronic friction appearing in the theory of adsorbate vibrational damping, whereas at high temperatures comparable with the adsorbate...... electronic excitation energies the friction becomes strongly temperature dependent due to dominance by virtual excitations between different adsorbate potential energy surfaces. The former regime is related to the electronic friction model for the desorption process, and the latter to the desorption induced...

  18. Theoretical resonant electron-impact vibrational excitation, dissociative recombination and dissociative excitation cross sections of ro-vibrationally excited BeH+ ion

    International Nuclear Information System (INIS)

    Laporta, V.; Chakrabarti, K.; Celiberto, R.; Janev, R. K.; Mezei, J. Zs.; Niyonzima, S.; Tennyson, J.; Schneider, I.F.

    2017-01-01

    A theoretical study of resonant vibrational excitation, dissociative recombination and dissociative excitation processes of the beryllium monohydride cation, BeH + , induced by electron impact, is reported. Full sets of ro-vibrationally-resolved cross sections and of the corresponding Maxwellian rate coefficients are presented for the three processes. Particular emphasis is given to the high-energy behaviour. Potential curves of 2 σ + , 2 σ and 2 δ symmetries and the corresponding resonance widths, obtained from R-matrix calculations, provide the input for calculations which use a local complex-potential model for resonant collisions in each of the three symmetries. Rotational motion of nuclei and isotopic effects are also discussed. The relevant results are compared with those obtained using a multichannel quantum defect theory method. Full results are available from the Phys4Entry database.

  19. Spectra of electron pair under harmonic and Debye potential

    Energy Technology Data Exchange (ETDEWEB)

    Munjal, D. [Department of Physics and Astrophysics, University of Delhi (India); Department of Physics, Swami Shraddhanand College, University of Delhi (India); Prasad, V. [Department of Physics, Swami Shraddhanand College, University of Delhi (India)

    2017-02-15

    Two electron systems confined by harmonic potential is known as harmonium. Such a system has been studied for many reasons in the literature. In this work we study harmonium under Debye potential. We use higher order finite difference method for the solution of Schrodinger equation. Complete energy spectrum of harmonium and harmonium under Debye potential is studied. Debye screening length shows considerable effect on the energy levels and the radial matrix elements. The results are analysed in the light of existing results and the comparison with available results shows remarkable agreement. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Effects of Incident Electron Fluence and Energy on the Election Yield Curves and Emission Spectra of Dielectrics

    Science.gov (United States)

    Sim, Alec; Dennison, J. R.; Thomson, Clint

    2005-01-01

    We present an experimental study of evolution of electron emission yields and spectra as a result of internal charge build up due to electron dose. Reliable total, backscattered and secondary yield curves and electron emission spectra for un-charged insulators using a low fluence, pulsed electron beam (= or emission of charges from insulators.

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

    Indian Academy of Sciences (India)

    presented for electron impact excitation collision strengths for transitions among the fine- structure levels of the ... configuration interaction (CI) as well as relativistic effects in a Breit–Pauli approx- imation. In the present ... among the lowest five levels only, and in a limited range of electron energy above thresholds but below ...

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

    Indian Academy of Sciences (India)

    electron impact energies of 20 and 40 eV. We compare our results obtained from both the non-relativistic and relativistic methods with each other. Good agreement is found on comparison and the importance of relativistic effects is also explored. Keywords. Electron; excitation; atoms; complete experiment. PACS Nos 34.80.

  3. Characteristics of Response of Piezoelectric Actuators in Electron Flux Excitation

    Directory of Open Access Journals (Sweden)

    Philip C. Hadinata

    2003-11-01

    Full Text Available In this paper the working parameters of non-contact strain control for piezoelectric ceramics are evaluated. The piezoelectric material functions as an actuator that transforms electrical into mechanical energy, and the electrical input is carried out by electron flux on the positive surface. The sample is exposed to some quasi-static inputs, and its responses are recorded using strain gages. The data shows faster and more stable response in the positive regime, but significantly slower response with drift in the negative regime. An electron collector is introduced on the positive surface to enhance the response in the negative regime. Theoretical analyses of energy transfer and electron movements is discussed, and a string of working conditions for controlling the surface strain of piezoelectric material are given as conclusions.

  4. Carbon K-shell excitation in small molecules by high-resolution electron impact

    International Nuclear Information System (INIS)

    Tronc, M.; King, G.C.; Read, F.H.

    1979-01-01

    The excitation of 1s carbon electrons has been observed in C0, CH 4 , CF4, C0 2 , COS, C 2 H 2 and C 2 H 4 by means of the electron energy-loss technique with high resolution (70 meV in the 300 eV excitation energy range) and at an incident electron energy of 1.5 keV. The energies, widths and vibrational structures of excited states corresponding to the promotion of 1s carbon electrons to unoccupied valence and Rydberg orbitals have been obtained. The validity of the equivalent-core model, and the role of resonances caused by potential barriers, are discussed. (author)

  5. Photoelectron spectra as a probe of double-core resonsance in two-electron atoms

    International Nuclear Information System (INIS)

    Grobe, R.; Haan, S.L.; Eberly, J.H.

    1996-01-01

    The authors calculate photoelectron spectra for a two-electron atom under the influence of two external driving fields, using an essential states formalism. They focus on the regime of so-called coherence transfer, in which electron-electron correlation transfers field-induced photo-coherence from one electron to the other. In the case studied here, two laser fields are resonant with coupled atomic transitions, in the manner familiar from three-level dark-state spectroscopy. Dynamical two electron effects are monitored via the photoelectron energy spectrum. The authors show that the distribution of the photoelectron energies can be singly, doubly or triply peaked depending on the relative laser intensities. The electron spectra are independent of the turn-on sequence of the fields

  6. Spectroscopic Diagnosis of Excited-State Aromaticity: Capturing Electronic Structures and Conformations upon Aromaticity Reversal.

    Science.gov (United States)

    Oh, Juwon; Sung, Young Mo; Hong, Yongseok; Kim, Dongho

    2018-03-06

    Aromaticity, the special energetic stability derived from cyclic [4 n + 2]π-conjugated electronic structures, has been the topic of intense interest in chemistry because it plays a critical role in rationalizing molecular stability, reactivity, and physical/chemical properties. Recently, the pioneering work by Colin Baird on aromaticity reversal, postulating that aromatic (antiaromatic) character in the ground state reverses to antiaromatic (aromatic) character in the lowest excited triplet state, has attracted much scientific attention. The completely reversed aromaticity in the excited state provides direct insight into understanding the photophysical/chemical properties of photoactive materials. In turn, the application of aromatic molecules to photoactive materials has led to numerous studies revealing this aromaticity reversal. However, most studies of excited-state aromaticity have been based on the theoretical point of view. The experimental evaluation of aromaticity in the excited state is still challenging and strenuous because the assessment of (anti)aromaticity with conventional magnetic, energetic, and geometric indices is difficult in the excited state, which practically restricts the extension and application of the concept of excited-state aromaticity. Time-resolved optical spectroscopies can provide a new and alternative avenue to evaluate excited-state aromaticity experimentally while observing changes in the molecular features in the excited states. Time-resolved optical spectroscopies take advantage of ultrafast laser pulses to achieve high time resolution, making them suitable for monitoring ultrafast changes in the excited states of molecular systems. This can provide valuable information for understanding the aromaticity reversal. This Account presents recent breakthroughs in the experimental assessment of excited-state aromaticity and the verification of aromaticity reversal with time-resolved optical spectroscopic measurements. To

  7. Site-selective excitation and polarized absorption and emission spectra of trivalent thulium and erbium in strontium fluorapatite

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, J.B. [Department of Physics, San Jose State University, San Jose, California 95192-0106 (United States); Wright, A.O.; Seltzer, M.D. [Research and Technology Division, Naval Air Warfare Center, Code 474230D, China Lake, California 93555-6001 (United States); Zandi, B.; Merkle, L.D. [IR Optics Technology OFC, Army Research Laboratory, Ft. Belvoir, Virginia 22060-5838 (United States); Hutchinson, J.A. [Night Vision and Electronics Sensors Directorate, The United States Army, Ft. Belvoir, Virginia 22060-5806 (United States); Morrison, C.A. [Army Research Laboratory, Adelphi, Maryland 20783-1145 (United States); Allik, T.H. [Science Applications International Corporation, 1710 Goodridge Drive, McLean, Virginia 22102 (United States); Chai, B.H. [Center for Research on Electro-optics and Lasers, University of Central Florida, Orlando, Florida 32836 (United States)

    1997-05-01

    Polarized fluorescence spectra produced by site-selective excitation and conventional polarized absorption spectra were obtained for Tm{sup 3+} and Er{sup 3+} ions individually incorporated into single crystals of strontium fluorapatite, Sr{sub 5}(PO{sub 4}){sub 3}F. Substitution of the trivalent rare earth ion for divalent strontium was achieved by passive charge compensation during Czochralski growth of the fluorapatite crystals. Spectra were obtained between 1780 and 345 nm at temperatures from 4 K to room temperature on crystals having the hexagonal structure [P6{sub 3}/m(C{sub 6h}{sup 2})]. The polarized fluorescence spectra due to transitions from multiplet manifolds of Tm{sup 3+}(4f{sup 12}), including {sup 1}D{sub 2}, {sup 1}G{sub 4}, and {sup 3}H{sub 4} to manifolds {sup 3}H{sub 6} (the ground-state manifold), {sup 3}F{sub 4}, {sup 3}H{sub 5}, {sup 3}H{sub 4}, and {sup 3}F{sub 3} were analyzed for the details of the crystal-field splitting of the manifolds. Fluorescence lifetimes were measured for Tm{sup 3+} transitions from {sup 1}D{sub 2}, {sup 1}G{sub 4}, and {sup 3}H{sub 4} at room temperature and from {sup 1}G{sub 4} at 16 K. Results of the analysis indicate that the majority of Tm{sup 3+} ions occupy sites having C{sub s} symmetry. A point-charge lattice-sum calculation was made in which the crystal-field components, A{sub nm}, were determined assuming that trivalent thulium replaces divalent strontium in the metal site having C{sub s} symmetry. Results support the conclusion that the nearest-neighbor fluoride (F{sup {minus}}) is replaced by divalent oxygen (O{sup 2{minus}}), thus preserving overall charge neutrality and local symmetry. Crystal-field splitting calculations predict energy levels in agreement with experimental data. By varying the crystal-field parameters, B{sub nm}, we obtained a rms difference of 7cm{sup {minus}1} between 43 calculated and experimental Stark levels for Tm{sup 3+}(4f{sup 12}) in Tm:SFAP. (Abstract Truncated)

  8. Electron Spectroscopy: Ultraviolet and X-Ray Excitation.

    Science.gov (United States)

    Baker, A. D.; And Others

    1980-01-01

    Reviews recent growth in electron spectroscopy (54 papers cited). Emphasizes advances in instrumentation and interpretation (52); photoionization, cross-sections and angular distributions (22); studies of atoms and small molecules (35); transition, lanthanide and actinide metal complexes (50); organometallic (12) and inorganic compounds (2);…

  9. The interaction of swift electrons with surface excitations

    International Nuclear Information System (INIS)

    Ritchie, R.H.; Tennessee Univ., Knoxville, TN

    1992-01-01

    For many decades swift electrons have comprised a powerful tool for the study of the dynamical properties of condensed matter. The development of this technique has involved much important physics. Here we sketch the historical background of the field and some important developments in theory and experiment. Possible directions for future research are indicated

  10. 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

  11. A Monte Carlo calculation of subexcitation and vibrationally-relaxing electron spectra in irradiated liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Cobut, V.; Frongillo, Y.; Jay-Gerin, J.-P. (Sherbrooke Univ., PQ (Canada). Faculte de Medecine); Patau, J.-P. (Toulouse-3 Univ., 31 (France))

    1992-12-01

    An energy spectrum of ''subexcitation electrons'' produced in liquid water by electrons with initial energies of a few keV is obtained by using a Monte Carlo transport simulation calculation. It is found that the introduction of vibrational-excitation cross sections leads to the appearance of a sharp peak in the probability density function near the electronic-excitation threshold. Electrons contributing to this peak are shown to be more naturally described if a novel energy spectrum, that we propose to name ''vibrationally-relaxing electron'' spectrum, is introduced. The corresponding distribution function is presented, and an empirical expression of it is given. (author).

  12. 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.

  13. 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

    inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character......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......-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...

  14. The influence of autoionizing states on the excitation of helium by electrons

    International Nuclear Information System (INIS)

    Ittersum, T. van

    1976-01-01

    The work described in this thesis deals with resonance effects in the scattering of electrons by helium at energies near the threshold of the autoionizing states (50-70 eV). The investigation is performed by studying light emission following the excitation of singly excited states. In some cases, the polarization of the radiation was also investigated. The purpose of the research was (i) to enlarge our knowledge of triply excited negative ion states, i.e. resonance states which are formed by temporary binding of the incident electron to a doubly excited (autoionizing) state of neutral helium, and (ii) to clear up the nature of some resonance structures which could not be explained in terms of negative ion resonances

  15. The X-ray electronic spectra of TiC-NbC solid solution

    International Nuclear Information System (INIS)

    Cherkashenko, V.M.; Ezhov, A.V.; Nazarova, S.Z.; Kurmaev, Eh.Z.; Nojmann, M.

    2001-01-01

    X-ray photoelectronic spectra of inner levels and valency lands in TiC-NbC solid solutions were studied. Results of combining TiL α -, NbL β2.15 -, CK α - X-ray emission spectra and photoelectronic spectra of valency bands in one energy scale in reference to the Fermi level were analyzed. It is shown that a change in crystal lattice parameters, as well as charge redistribution between titanium and niobium atoms, produce a strong effect on electronic structure formation in the mixed carbides mentioned [ru

  16. Optical spectra and electronic structure of actinide ions in compounds and in solution

    International Nuclear Information System (INIS)

    Carnall, W.T.; Crosswhite, H.M.

    1985-08-01

    This report provides a summary of theoretical and experimental studies of actinide spectra in condensed phases. Much of the work was accomplished at Argonne National Laboratory, but references to related investigations by others are included. Spectroscopic studies of the trivlent actinides are emphasized, as is the use of energy level parameters, evaluated from experimental data, to investigate systematic trends in electronic structure and other properties. Some reference is made to correlations with atomic spectra, as well as with spectra of the (II), (IV), and higher valence states. 207 refs., 39 figs., 38 tabs

  17. Reestimation of the production spectra of cosmic ray secondary positrons and electrons in the ISM

    Science.gov (United States)

    Wong, C. M.; Ng, L. K.

    1985-01-01

    A detailed calculation of the production spectra of charged hadrons produced by interactions of cosmic rays in the interstellar medium is presented along with a thorough treatment of pion and muon decays. Newly parameterized inclusive cross sections of hadrons were used and exact kinematic limitations were taken into account. Single parametrized expressions for the production spectra of both secondary positrons and electrons in the energy range .1 to 100 GeV are presented. The results are compared with other authors' predictions. Equilibrium spectra using various models are also presented.

  18. The electronic absorption spectra of pyridine azides, solvent-solute interaction

    Science.gov (United States)

    Abu-Eittah, Rafie H.; Khedr, Mahmoud K.

    2009-01-01

    The electronic absorption spectra of: 2-, 3-, and 4-azidopyridines have been investigated in a wide variety of polar and non-polar solvents. According to Onsager model, the studied spectra indicate that the orientation polarization of solvent dipoles affects the electronic spectrum much stronger than the induction polarization of solvent dipoles. The effect of solvent dipole moment predominates that of solvent refractive index in determining the values of band maxima of an electronic spectrum. The spectra of azidopyridines differ basically from these of pyridine or mono-substituted pyridine. Results at hand indicate that the azide group perturbs the pyridine ring in the case of 3-azidopyridine much more than it does in the case of 2-azidopyridine. This result agrees with the predictions of the resonance theory. Although the equilibrium ⇌ azide tetrazole is well known, yet the observed spectra prove that such an equilibrium does not exist at the studied conditions. The spectra of the studied azidopyridines are characterized by the existence of overlapping transitions. Gaussian analysis is used to obtain nice, resolved spectra. All the observed bands correspond to π → π* transitions, n → π* may be overlapped with the stronger π → π* ones.

  19. Electron-impact vibrational excitation of the hydroxyl radical in the nighttime upper atmosphere

    Science.gov (United States)

    Campbell, Laurence; Brunger, Michael J.

    2018-02-01

    Chemical processes produce vibrationally excited hydroxyl (OH) in a layer centred at an altitude of about 87 km in the Earth's atmosphere. Observations of this layer are used to deduce temperatures in the mesosphere and to observe the passage of atmospheric gravity waves. Due to the low densities and energies at night of electrons at the relevant altitude, it is not expected that electron-impact excitation of OH would be significant. However, there are unexplained characteristics of OH densities and radiative emissions that might be explained by electron impact. These are measurements of higher than expected densities of OH above 90 km and of emissions at higher energies that cannot be explained by the chemical production processes. This study simulates the role of electron impact in these processes, using theoretical cross sections for electron-impact excitation of OH. The simulations show that electron impact, even in a substantial aurora, cannot fully explain these phenomena. However, in the process of this investigation, apparent inconsistencies in the theoretical cross sections and reaction rates were found, indicating that measurements of electron-impact excitation of OH are needed to resolve these problems and scale the theoretical predictions to allow more accurate simulations.

  20. Parametric excitation of electromagnetic waves by electron Bernstein waves

    International Nuclear Information System (INIS)

    Kuo, S.P.

    1992-01-01

    A parametric instability involving the decay of a standing electron Bernstein pump into electromagnetic sidebands and lower-hybrid decay waves is studied. A general dispersion relation is derived and analyzed. Threshold fields and growth rates are obtained for the two cases that the electron Bernstein pump is introduced near the X-mode cutoff layer or introduced in the region between the upper-hybrid resonance layer and the O-mode cutoff layer. Applications of these results to the recent observation [P. Stubbe and H. Kopka, Phys. Rev. Lett. 65, 183 (1990)] of stimulated electromagnetic emission (SEE) with a broad symmetrical structure (BSS) in the ionospheric modifications by powerful high-frequency (HF) wave are discussed

  1. Production of electronically excited NO via DEA to NO2

    Science.gov (United States)

    Gope, Krishnendu; Tadsare, Vishvesh; Prabhudesai, Vaibhav S.; Krishnakumar, E.

    2017-12-01

    Dissociative electron attachment (DEA) to NO2 in the 7-11 eV range is studied using velocity slice imaging technique. Two distinct channels are observed in the DEA corresponding to O- + NO(A 2Σ+) and O- + NO(C 2Π and/or D 2Σ+). While NO(A 2Σ+) is found to be formed only in very high vibrational levels, NO(C 2Π and/or D 2Σ+) is found to be formed with vibrational distribution starting from v = 0. From the angular distribution of the O- ions leading to the NO(C 2Π and/or D 2Σ+) channel, we obtain the symmetry of the negative ion resonance to be dominantly B1 with small contribution from B2. Contribution to the Topical Issue: "Low Energy Positron and Electron Interactions", edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

  2. Method and apparatus for secondary laser pumping by electron beam excitation

    Science.gov (United States)

    George, E. Victor; Krupke, William F.; Murray, John R.; Powell, Howard T.; Swingle, James C.; Turner, Jr., Charles E.; Rhodes, Charles K.

    1978-01-01

    An electron beam of energy typically 100 keV excites a fluorescer gas which emits ultraviolet radiation. This radiation excites and drives an adjacent laser gas by optical pumping or photolytic dissociation to produce high efficiency pulses. The invention described herein was made in the course of, or under, United States Energy Research and Development Administration Contract No. W-7405-Eng-48 with the University of California.

  3. 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.

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

    International Nuclear Information System (INIS)

    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

  5. Electron impact excitation of Fe2+. Pt. 1

    International Nuclear Information System (INIS)

    Berrington, K.A.; Eissner, W.; Burke, P.G.

    1991-01-01

    A Breit-Pauli R-matrix calculation for the electron impact collision strengths of Fe 2+ is reported involving transitions among the lowest 17 levels corresponding to the 3d 6 5 D, 3 H, 3 P, 3 F and 3 G terms. Resonance structures are elucidated for the first time. The calculated collision strengths at impact energies above the resonance region show some disagreements with those from an earlier five-term R-matrix calculation. (author)

  6. Electronic and vibrational excitations in layered high Tc superconductors

    International Nuclear Information System (INIS)

    Agarwal, B.K.; Agarwal, S.; Yadav, P.S.; Kumar, S.; Negi, J.S.; Varshney, Namrata

    1991-01-01

    In the series of the layered high T c superconductors(A)sub(1,2)B 2 Casub(n-1)Cu n Osub(2n+3,4) (A=Tl or Bi; B=Ba or Sr), with n=number of consecutive Cu-O layers, the electron energy states of some of the Tl-based systems have been investigated. The electron and phonon dispersion curves have been obtained. The electronic states near the Fermi level are dominated by the hybridized Cu(d) and the O(p) orbitals. The dispersion curves are highly two-dimensional with very small dispersion along c-axis. The number of band is enhanced with increase in the number of the consecutive Cu-O planes (n). The present results agree with those obtained earlier for other superconducting phases. The phonons are overall dominated by the vibrations of the light mass oxygen atom modes both lying in or outside the Cu-O planes. The low-frequency phonons involve the motions of the heavier Tl, Ba atoms etc. (author). 6 refs., 4 figs., 1 tab

  7. Strong-field control landscapes of coherent electronic excitation

    Science.gov (United States)

    Bayer, Tim; Wollenhaupt, Matthias; Baumert, Thomas

    2008-04-01

    We report on physical mechanisms behind resonant strong-field coherent control. To this end, we study multi-photon ionization of potassium atoms using intense shaped femtosecond laser pulses. The measured photoelectron spectra are discussed in terms of selective population of dressed states (SPODS). A physically motivated pulse parameterization is introduced which opens up two-dimensional parameter spaces comprising pulse sequences as well as chirped pulses. The control topologies of these subspaces are mapped out experimentally and are presented in the form of strong-field control landscapes (SFCLs). In the SFCLs, complementary realizations of SPODS via photon locking and rapid adiabatic passage are observed. Moreover, the combined effect, termed Multi-RAP, arises when both mechanisms are at play simultaneously. In order to better understand the performance of adaptive optimization procedures, we experimentally study their capability to find optimal solutions on a given parameter space. The evolution of different optimization procedures is visualized by means of control trajectories on the surface of the measured SFCL.

  8. Complex time dependent wave packet technique for thermal equilibrium systems - Electronic spectra

    Science.gov (United States)

    Reimers, J. R.; Wilson, K. R.; Heller, E. J.

    1983-01-01

    A time dependent wave packet method is presented for the rapid calculation of the properties of systems in thermal equilibrium and is applied, as an illustration, to electronic spectra. The thawed Gaussian approximation to quantum wave packet dynamics combined with evaluation of the density matrix operator by imaginary time propagation is shown to give exact electronic spectra for harmonic potentials and excellent results for both a Morse potential and for the band contours of the three transitions of the visible electronic absorption spectrum of the iodine molecule. The method, in principle, can be extended to many atoms (e.g., condensed phases) and to other properties (e.g., infrared and Raman spectra and thermodynamic variables).

  9. Electronic excited states of Si(100) and organic molecules adsorbed on Si(100).

    Science.gov (United States)

    Besley, Nicholas A; Blundy, Adam J

    2006-02-02

    The electronically excited states of the Si(100) surface and acetylene, benzene, and 9,10-phenanthrenequinone adsorbed on Si(100) are studied with time-dependent density functional theory. The computational cost of these calculations can be reduced through truncation of the single excitation space. This allows larger cluster models of the surface in conjunction with large adsorbates to be studied. On clean Si(100), the low-lying excitations correspond to transitions between the pi orbitals of the silicon-silicon dimers. These excitations are predicted to occur in the range 0.4-2 eV. When organic molecules are adsorbed on the surface, surface --> molecule, molecule --> surface, and electronic excitations localized within the adsorbate are also observed at higher energies. For acetylene and benzene, the remaining pipi* excitations are found to lie at lower energies than in the corresponding gas-phase species. Even though the aromaticity of 9,10-phenanthrenequinone is retained, significant shifts in the pipi* excitations of the aromatic rings are predicted. This is in part due to structural changes that occur upon adsorption.

  10. Tailoring Laser-Generated Plasmas for Efficient Nuclear Excitation by Electron Capture

    Science.gov (United States)

    Wu, Yuanbin; Gunst, Jonas; Keitel, Christoph H.; Pálffy, Adriana

    2018-02-01

    The optimal parameters for nuclear excitation by electron capture in plasma environments generated by the interaction of ultrastrong optical lasers with solid matter are investigated theoretically. As a case study we consider a 4.85 keV nuclear transition starting from the long-lived Mom93 isomer that can lead to the release of the stored 2.4 MeV excitation energy. We find that due to the complex plasma dynamics, the nuclear excitation rate and the actual number of excited nuclei do not reach their maximum at the same laser parameters. The nuclear excitation achievable with a high-power optical laser is up to twelve and up to six orders of magnitude larger than the values predicted for direct resonant and secondary plasma-mediated excitation at the x-ray free electron laser, respectively. Our results show that the experimental observation of the nuclear excitation of Mom93 and the subsequent release of stored energy should be possible at laser facilities available today.

  11. Excitation of lower hybrid waves by electron beams in finite geometry plasmas

    International Nuclear Information System (INIS)

    Shoucri, M.m.; Gagne, R.R.J.

    1978-01-01

    The quasi-static lower hybrid eigenmodes of a plasma column in a cylindrical waveguide are determined, and their linear excitation by a small density electron beam is discussed for the cases of a hot electron beam as well as for a cold electron beam. It is shown that under certain conditions, finite geometry effects introduce important quantitative and qualitative differences with respect to the results obtained in an infinite geometry. (author)

  12. Determination of electron clinical spectra from percentage depth dose (PDD) curves by classical simulated annealing method

    International Nuclear Information System (INIS)

    Visbal, Jorge H. Wilches; Costa, Alessandro M.

    2016-01-01

    Percentage depth dose of electron beams represents an important item of data in radiation therapy treatment since it describes the dosimetric properties of these. Using an accurate transport theory, or the Monte Carlo method, has been shown obvious differences between the dose distribution of electron beams of a clinical accelerator in a water simulator object and the dose distribution of monoenergetic electrons of nominal energy of the clinical accelerator in water. In radiotherapy, the electron spectra should be considered to improve the accuracy of dose calculation since the shape of PDP curve depends of way how radiation particles deposit their energy in patient/phantom, that is, the spectrum. Exist three principal approaches to obtain electron energy spectra from central PDP: Monte Carlo Method, Direct Measurement and Inverse Reconstruction. In this work it will be presented the Simulated Annealing method as a practical, reliable and simple approach of inverse reconstruction as being an optimal alternative to other options. (author)

  13. The nature of electronic excitations at the metal-bioorganic interface illustrated on histidine-silver hybrids.

    Science.gov (United States)

    Sanader, Željka; Mitrić, Roland; Bonačić-Koutecký, Vlasta; Bellina, Bruno; Antoine, Rodolphe; Dugourd, Philippe

    2014-01-21

    We present a joint theoretical and experimental study of the structure selective optical properties of cationic and anionic histidine-silver complexes with Ag and Ag3 which were prepared in the gas phase using mass spectroscopy coupled to electrospray ion source. Our TDDFT calculations provide general insight into the nature of electronic excitations at the metal-bioorganic interface that involve π-π* excitation within bioorganic subunits, charge transfer between two subunits and intrametallic excitations. The binding of silver to histidine, one of the most important amino acids, induces red shift in the optical absorption of protonated histidine particularly for anionic species. The presence of the smallest metallic subunit Ag3 increases the intensity of low energy transitions of histidine illustrating a metal cluster-induced enhancement of absorption of biomolecules in hybrid systems. Comparison of calculated absorption spectra with experimental photofragmentation yield provides structural assignment of the measured spectroscopic patterns. Our findings may serve to establish silver-labeling as the tool for the detection of histidine or histidine-tagged proteins.

  14. Near-threshold electron impact excitation of argon atoms

    International Nuclear Information System (INIS)

    Ojha, P.C.; Burke, P.G.; Science and Engineering Research Council, Daresbury; Taylor, K.T.

    1982-01-01

    Theoretical cross sections are reported for the elastic and inelastic scattering of low-energy electrons (10.8-13.4eV) from the ground state of argon atoms. The calculations are carried out in the LS coupling scheme and include nine target states in the expansion of the total wavefunction. The energies and shapes of the resonances are found to agree well with the experiments of Brunt et al (J. Phys. B.; 9:2195 (1976), 10:1289 and 3781 (1977)) in most cases and their grandparent model is also confirmed although some of the present resonant assignments are different. (author)

  15. Geant4-DNA simulation of electron slowing-down spectra in liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Incerti, S., E-mail: sebastien.incerti@tdt.edu.vn [Division of Nuclear Physics, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Univ. Bordeaux, CENBG, UMR 5797, F-33170, Gradignan (France); CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Kyriakou, I. [Medical Physics Laboratory, University of Ioannina Medical School, 45110 Ioannina (Greece); Tran, H.N. [Division of Nuclear Physics, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam)

    2017-04-15

    This work presents the simulation of monoenergetic electron slowing-down spectra in liquid water by the Geant4-DNA extension of the Geant4 Monte Carlo toolkit (release 10.2p01). These spectra are simulated for several incident energies using the most recent Geant4-DNA physics models, and they are compared to literature data. The influence of Auger electron production is discussed. For the first time, a dedicated Geant4-DNA example allowing such simulations is described and is provided to Geant4 users, allowing further verification of Geant4-DNA track structure simulation capabilities.

  16. 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.

  17. Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co

    Czech Academy of Sciences Publication Activity Database

    Liu, Z.; Demel, Ondřej; Nooijen, M.

    2015-01-01

    Roč. 311, SI (2015), s. 54-63 ISSN 0022-2852 Institutional support: RVO:61388955 Keywords : multireference * coupled cluster * electronic excited states Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.593, year: 2015

  18. Cross-sections for dissociative excitation of lead atom in collisions of slow electrons with PbI2 molecules

    International Nuclear Information System (INIS)

    Smirnov, Yu.M.

    2006-01-01

    The dissociative excitation of the lead atom in e-PbI 2 collisions has been studied experimentally. 27 excitation cross-sections are measured at an exciting-electron energy of 100 eV. Nine optical excitation functions are recorded at the electron energy varying in the 0-100 eV range. The most possible reaction channels at low electron energies along with the relation of the dissociative-excitation cross-sections of the lead atom both in e-PbI 2 and e-PbCl 2 collisions are discussed. (authors)

  19. Calculation of electron scattering on excited states of sodium

    International Nuclear Information System (INIS)

    Bray, I.; Fursa, D. V.; McCarthy, I.E.

    1993-11-01

    The results of electron-sodium scattering for the 3D → 3P transition at the projectile energy of 5 eV calculated using the Convergent Close Coupling method are presented. These include spin-resolved and spin-averaged alignment, orientation, and coherence parameters, as well as differential cross section and spin asymmetry. This calculation simultaneously produces results for the transitions 3P→3P at 6.52 eV and 3S → 3P at 8.62 eV. The three transitions are used to study the nature of the convergence in the close-coupling expansion. The results were found to be in good agreement with the existent experimental data. 15 refs., 9 figs

  20. 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.

  1. Multiple scattering approach to the vibrational excitation of molecules by slow electrons

    International Nuclear Information System (INIS)

    Drukarev, G.

    1976-01-01

    Another approach to the problem of vibrational excitation of homonuclear two-atomic molecules by slow electrons possibly accompanied by rotational transitions is presented based on the picture of multiple scattering of an electron inside the molecule. The scattering of two fixed centers in the zero range potential model is considered. The results indicate that the multiple scattering determines the order of magnitude of the vibrational excitation cross sections in the energy region under consideration even if the zero range potential model is used. Also the connection between the multiple scattering approach and quasi-stationary molecular ion picture is established. 9 refs

  2. Studies of isotopic effects in the excited electronic states of molecular systems

    International Nuclear Information System (INIS)

    1982-01-01

    Rare gas halogen (RGH) lasers serve as convenient tools for a range of photophysical processes which exhibit isotope effects. This document summarizes progress in the production of molecular systems in their electronic excited states with the aid of RGH lasers, and the various isotopic effects one can study under these conditions. We conclude that the basic physical mechanisms involved in the isotopically sensitive characteristics of excited molecular electronic states are sufficiently selective to be useful in both the detection and separation of many atomic materials

  3. Electron-impact excitation out of the metastable levels of Krypton

    International Nuclear Information System (INIS)

    Jung, R.O.; Stone, Tom E.; Boffard, John B.; Anderson, L.W.; Lin, Chun C.

    2005-01-01

    We have measured the electron-impact excitation cross sections out of the two metastable levels of Kr into the ten levels of the 4p 5 5p configuration. For a common 4p 5 5p final level, the peak excitation cross sections out of the two individual 4p 5 5s metastable levels are found to differ by 1 to 2 orders of magnitude. This is explained by the special features of the electronic structure of the two configurations involved. The peak cross sections are 10 to 1600 times larger than the corresponding peak cross sections out of the ground state

  4. Triplet excited electronic state switching induced by hydrogen bonding: A transient absorption spectroscopy and time-dependent DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Ravi Kumar, Venkatraman; Ariese, Freek; Umapathy, Siva, E-mail: umapathy@ipc.iisc.ernet.in [Inorganic and Physical Chemistry Department, Indian Institute of Science, Bangalore 560012 (India)

    2016-03-21

    The solvent plays a decisive role in the photochemistry and photophysics of aromatic ketones. Xanthone (XT) is one such aromatic ketone and its triplet-triplet (T-T) absorption spectra show intriguing solvatochromic behavior. Also, the reactivity of XT towards H-atom abstraction shows an unprecedented decrease in protic solvents relative to aprotic solvents. Therefore, a comprehensive solvatochromic analysis of the triplet-triplet absorption spectra of XT was carried out in conjunction with time dependent density functional theory using the ad hoc explicit solvent model approach. A detailed solvatochromic analysis of the T-T absorption bands of XT suggests that the hydrogen bonding interactions are different in the corresponding triplet excited states. Furthermore, the contributions of non-specific and hydrogen bonding interactions towards differential solvation of the triplet states in protic solvents were found to be of equal magnitude. The frontier molecular orbital and electron density difference analysis of the T{sub 1} and T{sub 2} states of XT indicates that the charge redistribution in these states leads to intermolecular hydrogen bond strengthening and weakening, respectively, relative to the S{sub 0} state. This is further supported by the vertical excitation energy calculations of the XT-methanol supra-molecular complex. The intermolecular hydrogen bonding potential energy curves obtained for this complex in the S{sub 0}, T{sub 1}, and T{sub 2} states support the model. In summary, we propose that the different hydrogen bonding mechanisms exhibited by the two lowest triplet excited states of XT result in a decreasing role of the nπ{sup ∗} triplet state, and are thus responsible for its reduced reactivity towards H-atom abstraction in protic solvents.

  5. Submillimeter-wave rotational spectra of DNC in highly excited vibrational states observed in an extended negative glow discharge

    Science.gov (United States)

    Amano, T.

    2011-05-01

    Rotational transitions of DNC have been observed in the submillimeter-wave region in an extended negative glow discharge in a gas mixture of CD 4 and N 2. The dissociative recombination reaction of DCND + with electrons is thought to be a dominant channel to produce DNC in highly excited vibrational states. The vibrational temperature for the ν3 vibrational mode is found to be about 4000 K, and the rotational lines in levels up to (0 0 8) are observed. The rotational and centrifugal distortion constants are determined for these states along with those for the (1 0 0) state. The measurement accuracy is high enough to determine some higher order vibration-rotation interaction constants.

  6. Gamma-ray spectra of hexane (C6H14) in positron-electron annihilation process

    Science.gov (United States)

    Ma, Xiaoguang; Wang, Feng

    2013-08-01

    Theoretical gamma-ray spectra of molecule hexane have been calculated and compared with the experimental results in both gas (Iwata et al., 1997a) and liquid (Kerr et al., 1965) phases. The present study reveals that in gas phase not all valence electrons of hexane contribute the same degree in the electron-positron annihilation of hexane. The electrons which dominate the positron-electron annihilation of molecules are called positrophilic electrons. The positrophilic electrons are predominately found to involve the electrons on the lowest occupied valence orbital (LOVO) of a free molecule in gas phase. When hexane is confined in liquid phase, however, the intermolecular interactions ultimately eliminate the free molecular orientation and selectivity for the positrophilic electrons in the gas phase. As a result, the gamma-ray spectra of hexane become an "averaged" contribution from all valence electrons, which is again in agreement with liquid phase measurement. The roles of valence electrons in annihilation process for gas and liquid phases of hexane have been recognized for the first time in the present study.

  7. Low-energy Spectra of Gamma-Ray Bursts from Cooling Electrons

    Science.gov (United States)

    Geng, Jin-Jun; Huang, Yong-Feng; Wu, Xue-Feng; Zhang, Bing; Zong, Hong-Shi

    2018-01-01

    The low-energy spectra of gamma-ray bursts’ (GRBs) prompt emission are closely related to the energy distribution of electrons, which is further regulated by their cooling processes. We develop a numerical code to calculate the evolution of the electron distribution with given initial parameters, in which three cooling processes (i.e., adiabatic, synchrotron, and inverse Compton cooling) and the effect of a decaying magnetic field are coherently considered. A sequence of results is presented by exploring the plausible parameter space for both the fireball and the Poynting flux–dominated regime. Different cooling patterns for the electrons can be identified, and they are featured by a specific dominant cooling mechanism. Our results show that the hardening of the low-energy spectra can be attributed to the dominance of synchrotron self-Compton cooling within the internal shock model or to decaying synchrotron cooling within the Poynting flux–dominated jet scenario. These two mechanisms can be distinguished by observing the hard low-energy spectra of isolated short pulses in some GRBs. The dominance of adiabatic cooling can also lead to hard low-energy spectra when the ejecta is moving at an extreme relativistic speed. The information from the time-resolved low-energy spectra can help to probe the physical characteristics of the GRB ejecta via our numerical results.

  8. Influence of the projectile charge state on electron emission spectra from a Cu(111) surface

    Science.gov (United States)

    Archubi, C. D.; Silkin, V. M.; Gravielle, M. S.

    2015-09-01

    Double differential electron emission distributions produced by grazing impact of fast dressed ions on a Cu(111) surface are investigated focusing on the effects of the electronic band structure. The process is described within the Band-Structure-Based approximation, which is a perturbative method that includes an accurate representation of the electron-surface interaction, incorporating information of the electronic band structure of the solid. Differences in the behavior of the emission spectra for He+ q, Li+ q, Be+ q and C+ q projectiles with different charge states q are explained by the combined effect of the projectile trajectory and the projectile charge distribution.

  9. The formation of electronically excited fragments by the electron impact of furan and related five-membered heterocycles

    International Nuclear Information System (INIS)

    Tokue, Ikuo; Ikarashi, Masami; Takizawa, Sadachika; Ito, Yoshio

    1983-01-01

    In the wavelength region of 200-600 nm, photoemissions from electronically excited H, CH, C 2 , and CS (only from thiophene and tetrahydrothiophene) were observed when furan, tetrahydrofuran, thiophene, and tetrahydrothiophene were excited by electron impact (0-70 eV). Hydrogen atoms (n = 4) and CH(A 2 Δ) radicals were produced from these five-membered heterocycles via single collision excitations, while CS(A 1 PI) radicals from thiophene and tetrahydrothiophene were partly formed in secondary processes. The appearance potentials for the hydrogen Balmer β and the CH(A 2 Δ-X 2 PI) bands from these five-membered heterocycles are determined, and the dissociation processes forming H(n = 4) and CH(A) are discussed. (author)

  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. 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.

  12. Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Lopata, Kenneth A.; Govind, Niranjan

    2013-11-12

    We present a real-time time-dependent density functional theory (RT-TDDFT) prescription for capturing near and post-ionization excitations based on non-Hermitian von Neumann density matrix propagation with atom-centered basis sets, tuned range-separated DFT, and a phenomenological imaginary molecular orbital-based absorbing potential to mimic coupling to the continuum. The computed extreme ultraviolet absorption spectra for acetylene (C2H2), water (H2O), and Freon 12 (CF2Cl2) agree well with electron energy loss spectroscopy (EELS) data over the range 0 to 50 eV. The absorbing potential removes spurious high energy finite basis artifacts, yielding correct bound to bound transitions, metastable (autoionizing) resonance states, and consistent overall absorption shapes.

  13. Respective efficiencies of nuclear collisions and electronic excitations for precipitating Ag clusters in sol-gel films

    CERN Document Server

    Pivin, J C

    2002-01-01

    The growth of silver clusters in co-sputtered SiO sub 2 :Ag films under irradiation with increasing fluences of 1.5 MeV He or 3 MeV Au ions is investigated by recording spectra of optical extinction. The analysis of surface plasmon resonances in these very small clusters on basis of Mie theory permits to estimate more precisely their mean size than TEM images. A linear increase of the mean cluster size with the energy deposited by ions in electronic excitations and little effect of collision cascades are observed. The growth kinetics is ascribed to a process of desorption/re-adsorption of Ag atoms at the surface of clusters.

  14. On the investigation of electronic defect states in ZnO thin films by space charge spectroscopy with optical excitation

    Science.gov (United States)

    Schmidt, Matthias; Wenckstern, Holger von; Pickenhain, Rainer; Grundmann, Marius

    2012-09-01

    Electronic defect states in a n-type conducting zinc oxide thin film sample were investigated by means of space charge spectroscopy focussing on levels in the midgap region as well as on hole traps. To overcome the experimental difficulties arising from the wide bandgap and the lack of p-type conduction, optical excitation was employed to measure the emission of trapped charge carriers from these levels. Therefore - besides deep-level transient spectroscopy measurements - photo-capacitance, optically chopped photo-current, minority carrier transient spectroscopy, and optical capacitance-voltage experiments were conducted. In doing so, a midgap level labelled T4, and hole traps labelled TH1 and TH2 were detected. In the case of T4 and TH1 the photo-ionisation cross-section spectra were determined.

  15. Impact of Electron Collision Mixing on the delay times of an electron beam excited Atomic Xe laser

    NARCIS (Netherlands)

    Peters, P.J.M.; Lan, Y.F.; Lan, Yun Fu; Ohwa, Mieko; Kushner, Mark J.

    1990-01-01

    The atomic xenon (5d¿6p) infrared laser has been experimentally and theoretically investigated using a short-pulse (30-ns), high-power (1-10-MW/cm3) coaxial electron beam excitation source. In most cases, laser oscillation is not observed during the e-beam current pulse. Laser pulses of hundreds of

  16. SU-D-BRCD-06: Measurement of Elekta Electron Energy Spectra Using a Small Magnetic Spectrometer.

    Science.gov (United States)

    Hogstrom, K; McLaughlin, D; Gibbons, J; Shikhaliev, P; Clarke, T; Henderson, A; Taylor, D; Shagin, P; Liang, E

    2012-06-01

    To demonstrate how a small magnetic spectrometer can measure the energy spectra of seven electron beams on an Elekta Infinity tuned to match beams on a previously commissioned machine. Energyspectra were determined from measurements of intensity profiles on 6″-long computed radiographic (CR) strips after deflecting a narrow incident beam using a small (28 lbs.), permanent magnetic spectrometer. CR plateexposures (energy spectra using the transformation from position (x) on the CR plate to energy (E) based on the Lorentz force law. The effective magnetic field and its effective edge, parameters in the transformation, were obtained by fitting a plot of most probable incident energy (determined from practical range) to the peak position. The calibration curve (E vs. x) fit gave 0.423 Tesla for the effective magnetic field. Most resulting energy spectra were characterized by a single, asymmetric peak with peak position and FWHM increasing monotonically with beam energy. Only the 9-MeV spectrum was atypical, possibly indicating suboptimal beam tuning. These results compared well with energy spectra independently determined by adjusting each spectrum until the EGSnrc Monte Carlo calculated percent depth-dose curve agreed well with the corresponding measured curve. Results indicate that this spectrometer and methodology could be useful for measuring energy spectra of clinical electron beams at isocenter. Future work will (1) remove the small effect of the detector response function (due to pinhole size and incident angular spread) from the energy spectra, (2) extract the energy spectra exiting the accelerator from current results, (3) use the spectrometer to compare energy spectra of matched beams among our clinical sites, and (4) modify the spectrometer to utilize radiochromic film. © 2012 American Association of Physicists in Medicine.

  17. Temperature diagnostics of ECR plasma by measurement of electron bremsstrahlung spectra

    Science.gov (United States)

    Kasthurirangan, S.; Agnihotri, A. N.; Desai, C. A.; Tribedi, Lokesh C.

    2012-11-01

    The electron temperature of a 14.5 GHz ECR plasma is determined by measuring the electron bremsstrahlung spectra. The dependence of this temperature is studied as a function of the inlet gas pressure and the input microwave power for different gases, such as Ne and Ar. The measurements were made along the axis of the ECR plasma using a NaI(Tl) detector with suitable collimation to cut down on the high count rate.

  18. Introduction to the theory of X-ray and electronic spectra of free atoms

    CERN Document Server

    Karazija, Romas

    1996-01-01

    Covering both theory and applications, this important work provides a comprehensive introduction to the modern theory of X-ray and electronic spectra of free atoms Romas Karazija discusses methods of angular momenta, irreducible tensorial operators, and coefficients of fractional parentage and their use in determining cross sections and probabilities of elementary processes In addition, Karazija addresses the structure of electronic shells with inner vacancies and many-body effects

  19. Electronic transient processes and optical spectra in quantum dots for quantum computing

    Czech Academy of Sciences Publication Activity Database

    Král, Karel; Zdeněk, Petr; Khás, Zdeněk

    2004-01-01

    Roč. 3, č. 1 (2004), s. 17-25 ISSN 1536-125X R&D Projects: GA AV ČR IAA1010113 Institutional research plan: CEZ:AV0Z1010914 Keywords : depopulation * electronic relaxation * optical spectra * quantum dots * self-assembled quantum dots * upconversion Subject RIV: BE - Theoretical Physics Impact factor: 3.176, year: 2004

  20. Electron paramagnetic resonance spectra of lithium-6 deuteride exposed to ultraviolet radiation and gas discharge plasma

    International Nuclear Information System (INIS)

    Bunyatova, E.I.; Bubnov, N.N.; Solodovnikov, S.P.

    1992-01-01

    Electron paramagnetic resonance spectra of Li 6 D exposed to ultraviolet (UV) radiation and gas discharge plasma are investigated. A possibility of F center formation in 6 LiD crystals exposed to UV irradiation and gas discharged is shown. 8 refs.; 2 figs

  1. Energy spectra variations of high energy electrons in magnetic storms observed by ARASE and HIMAWARI

    Science.gov (United States)

    Takashima, T.; Higashio, N.; Mitani, T.; Nagatsuma, T.; Yoshizumi, M.

    2017-12-01

    The ARASE spacecraft was launched in December 20, 2016 to investigate mechanisms for acceleration and loss of relativistic electrons in the radiation belts during space storms. The six particle instruments with wide energy range (a few eV to 10MeV) are onboard the ARASE spacecraft. Especially, two particle instruments, HEP and XEP observe high energy electron with energy range from 70keV to over 10Mev. Those instruments observed several geomagnetic storms caused by coronal hole high speed streams or coronal mass ejections from March in 2017. The relativistic electrons in the outer radiation belt were disappeared/increased and their energy spectra were changed dynamically in some storms observed by XEP/HEP onboard the ARASE spacecraft. In the same time, SEDA-e with energy range 200keV-4.5MeV for electron on board the HIMAWARI-8, Japanese weather satellite on GEO, observed increase of relativistic electron in different local time. We will report on energy spectra variations of high energy electrons including calibrations of differential flux between XEP and HEP and discuss comparisons with energy spectra between ARAE and HIMAWARI that observed each storm in different local time.

  2. 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.

  3. Isomer depletion as experimental evidence of nuclear excitation by electron capture

    Science.gov (United States)

    Chiara, C. J.; Carroll, J. J.; Carpenter, M. P.; Greene, J. P.; Hartley, D. J.; Janssens, R. V. F.; Lane, G. J.; Marsh, J. C.; Matters, D. A.; Polasik, M.; Rzadkiewicz, J.; Seweryniak, D.; Zhu, S.; Bottoni, S.; Hayes, A. B.; Karamian, S. A.

    2018-02-01

    The atomic nucleus and its electrons are often thought of as independent systems that are held together in the atom by their mutual attraction. Their interaction, however, leads to other important effects, such as providing an additional decay mode for excited nuclear states, whereby the nucleus releases energy by ejecting an atomic electron instead of by emitting a γ-ray. This ‘internal conversion’ has been known for about a hundred years and can be used to study nuclei and their interaction with their electrons. In the inverse process—nuclear excitation by electron capture (NEEC)—a free electron is captured into an atomic vacancy and can excite the nucleus to a higher-energy state, provided that the kinetic energy of the free electron plus the magnitude of its binding energy once captured matches the nuclear energy difference between the two states. NEEC was predicted in 1976 and has not hitherto been observed. Here we report evidence of NEEC in molybdenum-93 and determine the probability and cross-section for the process in a beam-based experimental scenario. Our results provide a standard for the assessment of theoretical models relevant to NEEC, which predict cross-sections that span many orders of magnitude. The greatest practical effect of the NEEC process may be on the survival of nuclei in stellar environments, in which it could excite isomers (that is, long-lived nuclear states) to shorter-lived states. Such excitations may reduce the abundance of the isotope after its production. This is an example of ‘isomer depletion’, which has been investigated previously through other reactions, but is used here to obtain evidence for NEEC.

  4. Ultrafast Time-Resolved Emission and Absorption Spectra of meso-Pyridyl Porphyrins upon Soret Band Excitation Studied by Fluorescence Up-Conversion and Transient Absorption Spectroscopy.

    Science.gov (United States)

    Venkatesh, Yeduru; Venkatesan, M; Ramakrishna, B; Bangal, Prakriti Ranjan

    2016-09-08

    A comprehensive study of ultrafast molecular relaxation processes of isomeric meso-(pyridyl) porphyrins (TpyPs) has been carried out by using femtosecond time-resolved emission and absorption spectroscopic techniques upon pumping at 400 nm, Soret band (B band or S2), in 4:1 dichloromethane (DCM) and tetrahydrofuran (THF) solvent mixture. By combined studies of fluorescence up-conversion, time-correlated single photon counting, and transient absorption spectroscopic techniques, a complete model with different microscopic rate constants associated with elementary processes involved in electronic manifolds has been reported. Besides, a distinct coherent nuclear wave packet motion in Qy state is observed at low-frequency mode, ca. 26 cm(-1) region. Fluorescence up-conversion studies constitute ultrafast time-resolved emission spectra (TRES) over the whole emission range (430-710 nm) starting from S2 state to Qx state via Qy state. Careful analysis of time profiles of up-converted signals at different emission wavelengths helps to reveal detail molecular dynamics. The observed lifetimes are as indicated: A very fast decay component with 80 ± 20 fs observed at ∼435 nm is assigned to the lifetime of S2 (B) state, whereas being a rise component in the region of between 550 and 710 nm emission wavelength pertaining to Qy and Qx states, it is attributed to very fast internal conversion (IC) occurring from B → Qy and B → Qx as well. Two distinct components of Qy emission decay with ∼200-300 fs and ∼1-1.5 ps time constants are due to intramolecular vibrational redistribution (IVR) induced by solute-solvent inelastic collisions and vibrational redistribution induced by solute-solvent elastic collision, respectively. The weighted average of these two decay components is assigned as the characteristic lifetime of Qy, and it ranges between 0.3 and 0.5 ps. An additional ∼20 ± 2 ps rise component is observed in Qx emission, and it is assigned to the formation time of

  5. Electronic excitation of ground state atoms by collision with heavy gas particles

    Science.gov (United States)

    Hansen, C. Frederick

    1993-01-01

    Most of the important chemical reactions which occur in the very high temperature air produced around space vehicles as they enter the atmosphere were investigated both experimentally and theoretically, to some extent at least. One remaining reaction about which little is known, and which could be quite important at the extremely high temperatures that will be produced by the class of space vehicles now contemplated - such as the AOTV - is the excitation of bound electron states due to collisions between heavy gas particles. Rates of electronic excitation due to free electron collisions are known to be very rapid, but because these collisions quickly equilibrate the free and bound electron energy, the approach to full equilibrium with the heavy particle kinetic energy will depend primarily on the much slower process of bound electron excitation in heavy particle collisions and the subsequent rapid transfer to free electron energy. This may be the dominant mechanism leading to full equilibrium in the gas once the dissociation process has depleted the molecular states so the transfer between molecular vibrational energy and free electron energy is no longer available as a channel for equilibration of free electron and heavy particle kinetic energies. Two mechanisms seem probable in electronic excitation by heavy particle impact. One of these is the collision excitation and deexcitation of higher electronic states which are Rydberg like. A report, entitled 'Semi-Classical Theory of Electronic Excitation Rates', was submitted previously. This presented analytic expressions for the transition probabilities, assuming that the interaction potential is an exponential repulsion with a perturbation ripple due to the dipole-induced dipole effect in the case of neutral-neutral collisions, and to the ion-dipole interaction in the case of ion-neutral collisions. However the above may be, there is little doubt that excitation of ground state species by collision occurs at the

  6. Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

    International Nuclear Information System (INIS)

    Ehara, Masahiro; Piecuch, Piotr; Lutz, Jesse J.; Gour, Jeffrey R.

    2012-01-01

    Graphical abstract: Electronically excited states of CuCl 4 2- and CuBr 4 2- are determined using the scalar relativistic symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster calculations. The results are compared with experimental spectra. Highlights: ► Electronic spectra of CuCl 4 2- and CuBr 4 2- are examined by SAC-CI and EOMCC methods. ► Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ► An assignment of bands in the CuCl 4 2- and CuBr 4 2- absorption spectra is obtained. ► Relativistic effects affect excitation energies and ground-state geometries. ► The effect of relativity on the oscillator strengths is generally small. - Abstract: The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl 4 2- and CuBr 4 2- , respectively, are investigated by a variety of symmetry-adapted-cluster configuration-interaction (SAC-CI) and equation-of-motion coupled-cluster (EOMCC) methods. The valence excited states of the CuCl 4 2- and CuBr 4 2- species that correspond to transitions from doubly occupied molecular orbitals (MOs) to a singly occupied MO (SOMO), for which experimental spectra are available, are examined with the ionized (IP) variants of the SAC-CI and EOMCC methods. The higher-energy excited states of CuCl 4 2- and CuBr 4 2- that correspond to transitions from SOMO to unoccupied MOs, which have not been characterized experimentally, are determined using the electron-attached (EA) SAC-CI and EOMCC approaches. An emphasis is placed on the scalar relativistic SAC-CI and EOMCC calculations based on the spin-free part of the second-order Douglass–Kroll–Hess Hamiltonian (DKH2) and on a comparison of the results of the IP and EA SAC-CI and EOMCC calculations with up to 2-hole-1-particle (2h-1p) and 2-particle-1-hole (2p-1h) excitations, referred to as the IP-SAC-CI SD-R and IP-EOMCCSD(2h-1p) methods in the IP case and EA-SAC-CI SD-R and EA

  7. 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.

  8. Electron-impact coherence parameters for 41 P 1 excitation of zinc

    Science.gov (United States)

    Piwiński, Mariusz; Kłosowski, Łukasz; Chwirot, Stanisław; Fursa, Dmitry V.; Bray, Igor; Das, Tapasi; Srivastava, Rajesh

    2018-04-01

    We present electron-impact coherence parameters (EICP) for electron-impact excitation of 41 P 1 state of zinc atoms for collision energies 40 eV and 60 eV. The experimental results are presented together with convergent close-coupling and relativistic distorted-wave approximation theoretical predictions. The results are compared and discussed with EICP data for collision energies 80 eV and 100 eV.

  9. An MRCI investigation of the electronically excited states of difluorocarbene and its monovalent ions

    Czech Academy of Sciences Publication Activity Database

    Czernek, Jiří; Živný, O.

    2008-01-01

    Roč. 106, č. 14 (2008), s. 1761-1765 ISSN 0026-8976 Grant - others:GA ČR(CZ) GA102/06/1337 Institutional research plan: CEZ:AV0Z40500505 Keywords : carbenes * excited states * ab initio Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.478, year: 2008

  10. Enhanced Electron Attachment to Highly-Excited Molecules and Its Applications in Pulsed Plasmas

    International Nuclear Information System (INIS)

    Ding, W.X.; Ma, C.Y.; McCorkle, D.L.; Pinnaduwage, L.A.

    1999-01-01

    Studies conducted over the past several years have shown that electron attachment to highly-excited states of molecules have extremely large cross sections. We will discuss the implications of this for pulsed discharges used for H - generation, material processing, and plasma remediation

  11. Implications of electron attachment to highly-excited states in pulsed-power discharges

    International Nuclear Information System (INIS)

    Pinnaduwage, L.A.; Univ. of Tennessee, Knoxville, TN

    1997-01-01

    The author points out the possible implications of electron attachment to highly-excited states of molecules in two pulsed power technologies. One involves the pulsed H 2 discharges used for the generation of H ion beams for magnetic fusion energy and particle accelerators. The other is the power modulated plasma discharges used for material processing

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

    Indian Academy of Sciences (India)

    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 relativistic -matrix ...

  13. Inner shell excitation in atoms and molecules by high resolution electron impact

    International Nuclear Information System (INIS)

    King, G.C.

    1986-01-01

    In this work an inner-shell spin-forbidden transition in N 2 and a parity-forbidden transition in Ar were studied. These transitions were observed by using incident electron energies as low as 1.15 times the excitation energy of the inner-shell states. (Auth.)

  14. Evidence for resonance electron transfer in photon excited X-ray ...

    Indian Academy of Sciences (India)

    is also measured. The measured relative intensities are compared with the theoretical estimates of Aberg. Keywords. X-ray satellites; resonance electron transfer; crystal spectrometer. PACS Nos 32.30.Rj; 32.80.Hd; 78.70.En. 1. Introduction. When an atom ionized simultaneously in different shells de-excites, X-ray satellites.

  15. 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

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

    Indian Academy of Sciences (India)

    Electron impact excitation of the states of Mg, Ca and Sr atoms: Complete experiment results. Sachin Saxena Kshamata Muktavat Rajesh Srivastava. Research Articles Volume 63 Issue 5 November 2004 pp 977-991 ... Good agreement is found on comparison and the importance of relativistic effects is also explored.

  17. Excitation of lower hybrid waves by electron beams in finite geometry plasmas

    International Nuclear Information System (INIS)

    Gagne, R.R.J.; Shoucri, M.M.

    1978-01-01

    The dispersion relations for the quasi-static lower hybrid surface waves are derived. Conditions for their existence and their linear excitation by a small density electron beam are discussed. Instabilities appearing in low-frequency surface waves are also discussed. (author)

  18. 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)

  19. 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 ...

  20. Effects of a kappa distribution function of electrons on incoherent scatter spectra

    Directory of Open Access Journals (Sweden)

    S. Saito

    2000-09-01

    Full Text Available In usual incoherent scatter data analysis, the plasma distribution function is assumed to be Maxwellian. In space plasmas, however, distribution functions with a high energy tail which can be well modeled by a generalized Lorentzian distribution function with spectral index kappa (kappa distribution have been observed. We have theoretically calculated incoherent scatter spectra for a plasma that consists of electrons with kappa distribution function and ions with Maxwellian neglecting the effects of the magnetic field and collisions. The ion line spectra have a double-humped shape similar to those from a Maxwellian plasma. The electron temperatures are underestimated, however, by up to 40% when interpreted assuming Maxwellian distribution. Ion temperatures and electron densities are affected little. Accordingly, actual electron temperatures might be underestimated when an energy input maintaining a high energy tail exists. We have also calculated plasma lines with the kappa distribution function. They are enhanced in total strength, and the peak frequencies appear to be slightly shifted to the transmitter frequency compared to the peak frequencies for a Maxwellian distribution. The damping rate depends on the electron temperature. For lower electron temperatures, plasma lines for electrons with a κ distribution function are more strongly damped than for a Maxwellian distribution. For higher electron temperatures, however, they have a relatively sharp peak.Key words: Ionosphere (auroral ionosphere; plasma waves and instabilities – Space plasma physics (kinetic and MHD theory

  1. 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

  2. Electronic states of thiophene/phenylene co-oligomers: Extreme-ultra violet excited photoelectron spectroscopy observations and density functional theory calculations

    International Nuclear Information System (INIS)

    Kawaguchi, Yoshizo; Sasaki, Fumio; Mochizuki, Hiroyuki; Ishitsuka, Tomoaki; Tomie, Toshihisa; Ootsuka, Teruhisa; Watanabe, Shuji; Shimoi, Yukihiro; Yamao, Takeshi; Hotta, Shu

    2013-01-01

    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{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}benzene (AC5-CF 3 ), by using extreme-UV excited photoelectron spectroscopy (EUPS). By comparing both EUPS spectra and secondary electron spectra between AC5 and AC5-CF 3 , we confirm that CF 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 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.

  3. Helium induced fine structure in the electronic spectra of anthracene derivatives doped into superfluid helium nanodroplets

    International Nuclear Information System (INIS)

    Pentlehner, D.; Slenczka, A.

    2015-01-01

    Electronic spectra of organic molecules doped into superfluid helium nanodroplets show characteristic features induced by the helium environment. Besides a solvent induced shift of the electronic transition frequency, in many cases, a spectral fine structure can be resolved for electronic and vibronic transitions which goes beyond the expected feature of a zero phonon line accompanied by a phonon wing as known from matrix isolation spectroscopy. The spectral shape of the zero phonon line and the helium induced phonon wing depends strongly on the dopant species. Phonon wings, for example, are reported ranging from single or multiple sharp transitions to broad (Δν > 100 cm −1 ) diffuse signals. Despite the large number of example spectra in the literature, a quantitative understanding of the helium induced fine structure of the zero phonon line and the phonon wing is missing. Our approach is a systematic investigation of related molecular compounds, which may help to shed light on this key feature of microsolvation in superfluid helium droplets. This paper is part of a comparative study of the helium induced fine structure observed in electronic spectra of anthracene derivatives with particular emphasis on a spectrally sharp multiplet splitting at the electronic origin. In addition to previously discussed species, 9-cyanoanthracene and 9-chloroanthracene will be presented in this study for the first time

  4. INFRARED AND ULTRAVIOLET SPECTRA OF METHANE DILUTED IN SOLID NITROGEN AND IRRADIATED WITH ELECTRONS DURING DEPOSITION AT VARIOUS TEMPERATURES

    Energy Technology Data Exchange (ETDEWEB)

    Chin, Chih-Hao; Chen, Sian-Cong; Liu, Meng-Chen; Huang, Tzu-Ping; Wu, Yu-Jong, E-mail: yjwu@nsrrc.org.tw [National Synchrotron Radiation Research Center, No. 101, Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan (China)

    2016-06-01

    We recorded the infrared and ultraviolet absorption spectra of CH{sub 4}:N{sub 2} matrix samples that underwent electron bombardment during deposition in the temperature range of 10–44 K. In contrast to a previous experiment on the IR spectroscopy of electron-bombarded icy samples, methyl and azide radicals became the main products upon electron bombardment during deposition; furthermore, reduced production of nitrile species was observed for deposition at 10 and 20 K. On the other hand, for deposition above 33 K, the observed bands of the radical species (such as methyl and azide) decreased, and bands of large nitriles appeared. This observation may suggest that radical species easily diffuse and recombine to form more complex molecules in solid nitrogen at higher temperatures. Further measurements of similar samples at 10–33 K in the UV region revealed the intense band of azide radicals at 272.5 nm and weak, broad, overlapping features of methyl and azide radicals in the 225–197 nm region. For deposition at 44 K, only a broad feature centered at 219.4 nm was observed, and the possible carriers of nitrile species were proposed based on the corresponding IR spectrum and theoretical predictions of excitation energy. This band is similar to the observed absorption feature of Pluto’s surface recorded by the Hubble telescope in terms of both band position and bandwidth. Our findings therefore further support the suggestion that complex nitrile species may exist on the surface of Pluto.

  5. Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.

    Science.gov (United States)

    Ásgeirsson, Vilhjálmur; Bauer, Christoph A; Grimme, Stefan

    2017-07-01

    We introduce a fully stand-alone version of the Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) program [S. Grimme, Angew. Chem. Int. Ed. , 2013, 52 , 6306] allowing efficient simulations for molecules composed of elements with atomic numbers up to Z = 86. The recently developed extended tight-binding semi-empirical method GFN-xTB has been combined with QCEIMS, thereby eliminating dependencies on third-party electronic structure software. Furthermore, for reasonable calculations of ionization potentials, as required by the method, a second tight-binding variant, IPEA-xTB, is introduced here. This novel combination of methods allows the automatic, fast and reasonably accurate computation of electron ionization mass spectra for structurally different molecules across the periodic table. In order to validate and inspect the transferability of the method, we perform large-scale simulations for some representative organic, organometallic, and main-group inorganic systems. Theoretical spectra for 23 molecules are compared directly to experimental data taken from standard databases. For the first time, realistic quantum chemistry based EI-MS for organometallic systems like ferrocene or copper(ii)acetylacetonate are presented. Compared to previously used semiempirical methods, GFN-xTB is faster, more robust, and yields overall higher quality spectra. The partially analysed theoretical reaction and fragmentation mechanisms are chemically reasonable and reveal in unprecedented detail the extreme complexity of high energy gas phase ion chemistry including complicated rearrangement reactions prior to dissociation.

  6. 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...... of the spectrum are similar to those from electronic sputtering of ether much less volatile condensed gases. Sputtered D-4 molecules have been observed for the first time as well....

  7. Time-Resolved Absorption and Resonance Raman Spectra of the lowest Excited Triplet State of All-Trans-1,3,5-Heptatriene

    DEFF Research Database (Denmark)

    Langkilde, Frans; Wilbrandt, Robert Walter; Jensen, Niels-Henrik

    1984-01-01

    The lowest excited triplet state of all-trans-1,3,5-heptatriene has been studied by time-resolved absorption and resonance Raman spectroscopy. The difference absorption spectrum of the triplet state has a maximum around 315 nm, and the triplet state decays by first-order kinetics with k = (3.4 ± 0.......3) × 106 s−1. Time-resolved resonance Raman spectra of the heptatriene triplet excited at 317.5 nm showed bands at 1574, 1298, 1275, 1252, 1209, and 1132 cm−1....

  8. STATE-SELECTIVE ELECTRON-CAPTURE AND CORE EXCITATION IN SLOW NE6+-HE COLLISIONS

    NARCIS (Netherlands)

    BEIJERS, JPM; HOEKSTRA, R; MORGENSTERN, R; DEHEER, FJ

    1992-01-01

    We have studied in this paper the competition between (projectile) core-conserving and core-varying single-electron capture processes in Ne6+-He collisions for impact energies between 0.07 and 1.2 keV amu-1. By deconvoluting the spectra of the VUV radiation emitted by the decaying product ions,

  9. Influence of excited molecules on electron swarm transport coefficients and gas discharge kinetics

    International Nuclear Information System (INIS)

    Petrovic, Z.L.; Jovanovic, J.V.; Raspopovic, Z.M.; Bzenic, S.A.; Vrhovac, S.B.

    1997-01-01

    In this paper we study different effects of excited molecules on swarm parameters, electron energy distribution functions and gas discharge modeling. First we discuss a possible experiment in parahydrogen to resolve the discrepancy in hydrogen vibrational excitation cross section data. Negative differential conductivity (NDC) is a kinetic phenomenon which manifests itself in a particular dependence of the drift velocity on E=N and it is affected by superelastic collisions with excited states. A complete kinetic scheme for argon required to model excited state densities in gas discharges is also described. These results are used to explain experiments in capacitively and inductively coupled RF plasmas used for processing. The paper illustrates the application of atomic and molecular collision data, swarm data and the theoretical techniques in modeling of gas discharges with large abundances of excited molecules. It is pointed out that swarm experiments with excited molecules are lacking and that there is a shortage of reliable data, while the numerical procedures are sufficiently developed to include all the important effects. (authors). 59 refs., 12 figs

  10. Dataset of the absorption, emission and excitation spectra and fluorescence intensity graphs of fluorescent cyanine dyes for the quantification of low amounts of dsDNA.

    Science.gov (United States)

    Bruijns, Brigitte; Tiggelaar, Roald; Gardeniers, Han

    2017-02-01

    This article describes data related to a research article entitled "Fluorescent cyanine dyes for the quantification of low amounts of dsDNA" (B. Bruijns, R. Tiggelaar, J. Gardeniers, 2016) [1]. Six cyanine dsDNA dyes - EvaGreen, SYBR Green, PicoGreen, AccuClear, AccuBlue NextGen and YOYO-1 - are investigated and in this article the absorption spectra, as well as excitation and emission spectra, for all six researched cyanine dyes are given, all recorded under exactly identical experimental conditions. The intensity graphs, with the relative fluorescence in the presence of low amounts of dsDNA, are also provided.

  11. 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.

  12. 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.

  13. 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.

  14. 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)

  15. Cross section data for electron-impact inelastic processes of vibrationally excited molecules of hydrogen and its isotopes

    CERN Document Server

    Celiberto, R; Laricchiuta, A; Capitelli, M; Wadehra, J M; Atems, D E

    2001-01-01

    An extensive cross section database for the electron-impact inelastic processes of vibrationally excited molecules of hydrogen and its isotopes is presented. The following inelastic processes are covered: electronic excitation (dissociative and nondissociative), direct ionization (dissociative and nondissociative), excitation-radiative decay vibrational excitation and dissociation, and dissociative electron attachment. The data have been compiled partly from the literature and partly generated theoretically for the present report. The data are presented in graphical form. The data are also presented by sufficiently accurate analytic fit functions. Mass-scaling relations are provided for cross section evaluation of those isotope molecules for which calculated data are not available.

  16. Transient Melting and Recrystallization of Semiconductor Nanocrystals Under Multiple Electron-Hole Pair Excitation.

    Science.gov (United States)

    Kirschner, Matthew S; Hannah, Daniel C; Diroll, Benjamin T; Zhang, Xiaoyi; Wagner, Michael J; Hayes, Dugan; Chang, Angela Y; Rowland, Clare E; Lethiec, Clotilde M; Schatz, George C; Chen, Lin X; Schaller, Richard D

    2017-09-13

    Ultrafast optical pump, X-ray diffraction probe experiments were performed on CdSe nanocrystal (NC) colloidal dispersions as functions of particle size, polytype, and pump fluence. Bragg peak shifts related to heating and peak amplitude reduction associated with lattice disordering are observed. For smaller NCs, melting initiates upon absorption of as few as ∼15 electron-hole pair excitations per NC on average (0.89 excitations/nm 3 for a 1.5 nm radius) with roughly the same excitation density inducing melting for all examined NCs. Diffraction intensity recovery kinetics, attributable to recrystallization, occur over hundreds of picoseconds with slower recoveries for larger particles. Zincblende and wurtzite NCs revert to initial structures following intense photoexcitation suggesting melting occurs primarily at the surface, as supported by simulations. Electronic structure calculations relate significant band gap narrowing with decreased crystallinity. These findings reflect the need to consider the physical stability of nanomaterials and related electronic impacts in high intensity excitation applications such as lasing and solid-state lighting.

  17. Antibonding intermediate state in the theory of vibrational excitation of diatomic molecules by slow electrons

    International Nuclear Information System (INIS)

    Kazanskii, A.K.

    1982-01-01

    An exactly solvable model is constructed for the description of the processes that take place when a slow electron collides with a diatomic molecule (vibrational excitation, associative detachment, and dissociative attachment). As a particular model of the variant, the case of an antibonding (virtual) state of an intermediate state is considered, and a term of this state is parametrized in a very simple manner. The vibrational excitation and dissociative attachment are calculated for a system corresponding to the HCl molecule. The results are in good qualitative agreement with experiment

  18. Core-electron excitation and fragmentation processes of hydrogen bonded acetic-acid clusters in the oxygen K-edge region

    Energy Technology Data Exchange (ETDEWEB)

    Tabayashi, K., E-mail: kiyotaba@hiroshima-u.ac.jp [Hiroshima University, Higashi-Hiroshima 739-8526 (Japan); Yamamoto, K.; Maruyama, T.; Yoshida, H.; Okada, K. [Hiroshima University, Higashi-Hiroshima 739-8526 (Japan); Tamenori, Y. [JASRI/Spring-8, Hyogo 679-5198 (Japan); Suzuki, I.H. [Photon Factory (PF), KEK, Tsukuba 305-0801 (Japan); Gejo, T.; Honma, K. [University of Hyogo, Hyogo 678-1297 (Japan)

    2011-04-15

    Research highlights: {yields} Core-electron excitation spectra and fragmentation processes of acetic-acid clusters. {yields} O1s(CO) {yields} {pi}*{sub CO} transitions shift by +0.37/-0.92 eV upon cluster formation. {yields} Hydrogen-bond strength of RCOOH clusters determines the cluster-band shift. {yields} We propose 'local-fragmentation' and 'low-energy M{sub n}X{sup +} formation' mechanisms. {yields} Fragmentation after electronic relaxation follows either of these two mechanisms. - Abstract: In order to examine inner-shell electron excitation and induced chemical processes of hydrogen-bonded (HB) molecular clusters, time-of-flight (TOF) fragment-mass and excitation spectra of deuterium-labeled acetic-acid-d (AAD) have been studied under the effusive and cluster beam conditions. With O1s(CO) {yields} {pi}*{sub CO} excitation at 532 eV, the TOF spectra of AAD clusters were compared with those of the free molecule. Transient intensity-enhancement of CH{sub 3}{sup +}/CH{sub 3}CO{sup +} fragments and growth of mixed-cluster cations, M{sub n}D{sup +}/M{sub n}CH{sub 3}CO{sup +} could be ascertained in the cluster beams, where AAD molecule is denoted by M. Cluster-specific excitation spectra have been generated by monitoring partial-ion-yields of the mixed-cluster cations. Resonance transitions of O1s(CO/OH) {yields} {pi}*{sub CO} were found to shift in energy by +0.37/-0.92 eV upon cluster formation. The production of M{sub n}D{sup +} can be attributed to a low-energy pathway of deuteron (proton) transfer following fast electronic decays within the clusters made up of a stable dimer-unit with doubly-bridged HBs. The CH{sub 3}{sup +}/CH{sub 3}CO{sup +} intensity variation in beam stagnation pressure clearly shows that a local-fragmentation mechanism as previously proposed is also applicable to the fragmentation processes of the small AAD clusters.

  19. DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state

    Science.gov (United States)

    Hanuza, J.; Godlewska, P.; Lisiecki, R.; Ryba-Romanowski, W.; Kadłubański, P.; Lorenc, J.; Łukowiak, A.; Macalik, L.; Gerasymchuk, Yu.; Legendziewicz, J.

    2018-05-01

    The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln = Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass.

  20. DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state.

    Science.gov (United States)

    Hanuza, J; Godlewska, P; Lisiecki, R; Ryba-Romanowski, W; Kadłubański, P; Lorenc, J; Łukowiak, A; Macalik, L; Gerasymchuk, Yu; Legendziewicz, J

    2018-05-05

    The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln=Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass. Copyright © 2018. Published by Elsevier B.V.

  1. The band 12 issue in the electron momentum spectra of norbornane: a comparison with additional Green's Function calculations and ultraviolet photoemission measurements.

    Science.gov (United States)

    Knippenberg, S; Deleuze, M S; Cleij, T J; François, J-P; Cederbaum, L S; Eland, J H D

    2005-05-19

    In continuation of a recent study of the electronic structure of norbornane [J. Chem. Phys., 2004, 121, 10525] by means of electron momentum spectroscopy (EMS), we present Green's Function calculations of the ionization spectrum of this compound at the ADC(3) level using basis sets of varying quality, along with accurate evaluations at the CCSD(T) level of the vertical (26.5 eV) and adiabatic (22.1 eV) double ionization thresholds under C(2v) symmetry. The obtained results are compared with newly recorded ultraviolet photoemission spectra (UPS), up to binding energies of 40 eV. The theoretical predictions are entirely consistent with experiment and indicate that, in a vertical depiction of ionization, shake-up states at binding energies larger than approximately 26.5 eV tend to decay via emission of a second electron in the continuum. A band of s-type symmetry that has been previously seen at approximately 25 eV in the electron impact ionization spectra of norbornane is entirely missing in the UPS measurements and theoretical ADC(3) spectra. With regard to these results and to the time scales characterizing electron-electron interactions in EMS (10(-17) s) as compared with that (10(-13) s) of photon-electron interactions in UPS, and considering the p-type symmetry of the electron momentum distributions for the nearest 1b(1) and 1b(2) orbitals, this additional band can certainly not be due to adiabatic double ionization processes starting from the ground electronic state of norbornane, or to exceptionally strong vibronic coupling interactions between cationic states derived from ionization of the latter orbitals. It is therefore tentatively ascribed to autoionization processes via electronically excited and possibly dissociating states.

  2. 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......We have calculated the mass enhancement due to the interaction of conduction electrons with spin fluctuations, using the generalized spin susceptibility determined from neutron-scattering measurements, for the heavy-fermion superconductor URu2Si2. Reasonable coupling between the spin excitations...

  3. Electric and magnetic spectra from MHD to electron scales in the magnetosheath

    Science.gov (United States)

    Matteini, L.; Alexandrova, O.; Chen, C. H. K.; Lacombe, C.

    2017-04-01

    We investigate the transition of the turbulence from large to kinetic scales using Cluster observations. Simultaneous spectra of magnetic and electric fields in the Earth's magnetosheath from magnetohydrodynamic (MHD) to electron scales are presented for the first time. While the two spectra have approximatively similar behaviour in the fluid-MHD regime, they show different trends in the kinetic range. As the magnetic field spectrum steepens at ion scales, the electric field spectrum is characterized by a shallower power law continuing down to electron scales. Such an evolution is consistent with theoretical expectations, assuming that the turbulence is dominated by highly oblique {k}-vectors and that between ion and electron scales the electric field is governed by the non-ideal terms in the generalized Ohm's law. This leads to an expected linear increase of the electric-to-magnetic ratio of fluctuations, consistent with observations presented here. The influence of local whistler wave activity on electron-scale spectra is also discussed.

  4. Excited states 4

    CERN Document Server

    Lim, Edward C

    2013-01-01

    Excited States, Volume 4 is a collection of papers that deals with the excited states of molecular activity. One paper investigates the resonance Raman spectroscopy as the key to vibrational-electronic coupling. This paper reviews the basic theory of Raman scattering; it also explains the derivation of the Raman spectra, excitation profiles, and depolarization ratios for simple resonance systems. Another paper reviews the magnetic properties of triplet states, including the zero-field resonance techniques, the high-field experiments, and the spin Hamiltonian. This paper focuses on the magnetic

  5. Autoionization spectra of He excited by fast (MeV) H/sup +/, He/sup +/, and Li/sup n+/ (n = 1,2,3) ions

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, D.; Arcuni, P.; Bruch, P.; Stoeffler, W.

    1983-01-01

    Autoionization spectra of He following excitation by 1 to 3 MeV H/sup +/, He/sup +/, and Li/sup n+/ (n = 1,2,3) have been measured as a function of observation angle. The (2p/sup 2/)/sup 1/D and (2s2p)/sup 1/P resonances have been examined and a strong dependence on projectile velocities, charge state and observation angle was found.

  6. General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH.

    Science.gov (United States)

    Hubert, Mickaël; Olsen, Jeppe; Loras, Jessica; Fleig, Timo

    2013-11-21

    We present a new implementation of general excitation rank coupled cluster theory for electronically excited states based on the single-reference multi-reference formalism. The method may include active-space selected and/or general higher excitations by means of the general active space concept. It may employ molecular integrals over the four-component Lévy-Leblond Hamiltonian or the relativistic spin-orbit-free four-component Hamiltonian of Dyall. In an initial application to ground- and excited states of the scandium monohydride molecule we report spectroscopic constants using basis sets of up to quadruple-zeta quality and up to full iterative triple excitations in the cluster operators. Effects due to spin-orbit interaction are evaluated using two-component multi-reference configuration interaction for assessing the accuracy of the coupled cluster results.

  7. 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.

  8. The estimation of the G-values for ionization and excitation of ten-electron molecules

    International Nuclear Information System (INIS)

    Okazaki, Kiyoshi; Sato, Shin; Ohno, Shin-ichi.

    1976-01-01

    The binary-encounter collision theory is applied to calculate the G-values for the ionization and excitation of methane, ammonia, and water irradiated by 100 keV electrons. Double collision of the incident electron in a molecule is also taken into account. On the assumption of the occurrence of certain reactions in the systems, the G-values for electrons, various radicals, and several final products were estimated. Some of the results are as follows: the G-values for electrons were 3.60 for methane, 3.56 for ammonia, and 3.00 for water. These values are in fair agreement with the experimental values: 3.6 for methane, 3.8 for ammonia, and 3.3 for water. The calculated G-value for hot hydrogen atoms was about 1.0 for all three compounds. The ratios of the G-value for excitation to that for electons are 1.1 for methane, 1.5 for ammonia, and 1.7 for water. An estimation was also made of the G-value for the emission of highly-excited hydrogen atoms using reported cross sections. The G-values are 0.1 for methane and ammonia, and 0.2 for water. (auth.)

  9. Coherent and Tunable Terahertz Radiation from Graphene Surface Plasmon Polarirons Excited by Cyclotron Electron Beam

    Science.gov (United States)

    Zhao, Tao; Gong, Sen; Hu, Min; Zhong, Renbin; Liu, Diwei; Chen, Xiaoxing; Zhang, Ping; Wang, Xinran; Zhang, Chao; Wu, Peiheng; Liu, Shenggang

    2015-01-01

    Terahertz (THz) radiation can revolutionize modern science and technology. To this date, it remains big challenges to develop intense, coherent and tunable THz radiation sources that can cover the whole THz frequency region either by means of only electronics (both vacuum electronics and semiconductor electronics) or of only photonics (lasers, for example, quantum cascade laser). Here we present a mechanism which can overcome these difficulties in THz radiation generation. Due to the natural periodicity of 2π of both the circular cylindrical graphene structure and cyclotron electron beam (CEB), the surface plasmon polaritions (SPPs) dispersion can cross the light line of dielectric, making transformation of SPPs into radiation immediately possible. The dual natural periodicity also brings significant excellences to the excitation and the transformation. The fundamental and hybrid SPPs modes can be excited and transformed into radiation. The excited SPPs propagate along the cyclotron trajectory together with the beam and gain energy from the beam continuously. The radiation density is enhanced over 300 times, up to 105 W/cm2. The radiation frequency can be widely tuned by adjusting the beam energy or chemical potential. This mechanism opens a way for developing desired THz radiation sources to cover the whole THz frequency regime. PMID:26525516

  10. Electronic structure, charge distribution and X-ray emission spectra of V3Si

    International Nuclear Information System (INIS)

    Anisimov, V.I.; Gubanov, V.A.; Ivanovskii, A.L.; Kurmaev, E.Z.; Weber, J.; Lacroix, R.

    1979-01-01

    Cluster calculations of the electronic structure and charge distribution in V 3 Si have been performed using two different molecular orbital methods: a semiempirical LCAO and the MS Xα model. The results are compared with X-ray emission spectra and band structure calculations. An analysis of the calculated electronic distribution reveals a charge transfer from Si-atoms to V-atoms, the additional charge on a V-atom being 0.6e (LCAO) and 0.4e (MS Xα method). The results are in good agreement with experiment, which indicates that the cluster approach is adequate for the description of charge distributions and spectra characteristics of the A-15 compounds. (author)

  11. A multichannel magnetic β-ray spectrometer for rapid measurements of electron spectra

    International Nuclear Information System (INIS)

    Kariya, Komyo; Morikawa, Kaoru.

    1989-01-01

    In order to make the magnetic β-ray spectrometer suitable for rapid measurements of electron spectra with short-lived nuclides, twelve small GM counters have been arrayed along the focal plane of a 180deg focusing flat type design. All the signal pulses from each one of these detectors are mixed together onto a single cable. By means of multichannel PHA, each pulse can be traced back to the specific detector which sent it out. In order to avoid time consuming evacuation procedures, the sample source is placed outside a thin window of the preevacuated analyzer chamber. By the use of this multichannel spectrometer a β-ray spectrum with maximum energy up to about 10 MeV can be measured within 1 min or so. Electron spectra measured with 113m In, 119m In and 144 Pr source are shown. (author)

  12. Magnetophonon resonance in photoluminescence excitation spectra of magnetoexcitons in GaAs/Al0.3Ga0.7As superlattice

    DEFF Research Database (Denmark)

    Dickmann, S.; Tartakovskii, A. I.; Timofeev, V. B.

    2000-01-01

    A strong increase in the intensity of the peaks of excited magnetoexciton (ME) states in the photoluminescence excitation (PLE) spectra recorded for the ground heavy-hole magnetoexcitons (of the 1sHH type) has been found in a GaAs/Al0.3Ga0.7As superlattice in strong magnetic field B applied normal...... to the sample layers. While varying B, the intensities of the PLE peaks have been measured as functions of energy separation Delta E between excited ME peaks and the ground state of the system. The resonance profiles have been found to have maxima at Delta E-max close to the energy of the GaAs LO phonon...

  13. Independent component analysis: A new possibility for analysing series of electron energy loss spectra

    International Nuclear Information System (INIS)

    Bonnet, Nogl; Nuzillard, Danielle

    2005-01-01

    A complementary approach is proposed for analysing series of electron energy-loss spectra that can be recorded with the spectrum-line technique, across an interface for instance. This approach, called blind source separation (BSS) or independent component analysis (ICA), complements two existing methods: the spatial difference approach and multivariate statistical analysis. The principle of the technique is presented and illustrations are given through one simulated example and one real example

  14. 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...

  15. Electron impact excitation out of the 23S metastable level of He

    International Nuclear Information System (INIS)

    Boffard, J.B.; Piech, G.A.; Lagus, M.E.; Anderson, L.W.; Chun C.L.

    1996-01-01

    Using a hollow cathode discharge as a source of He, the authors have measured absolute cross sections for electron excitation out of the 2S level of He into the n=2, 3, 4, and 5 triplet levels for energies up to 20 eV. Their results show a pattern of sharply peaked excitation functions into the n = 3, 4, and 5 3 S and 3 P levels, and comparatively broad excitation functions into the 3 D levels. The 2 3 P level has a remarkably broad excitation function, and its peak direct cross section is over 10 times the size of the next largest peak cross section observed. For energies above 20 eV, the authors use charge exchange of a fast He + beam with cesium to produce a primarily He target. This allows them to extend their measurements for selected triplet levels out to 1 keV. Their data indicate that even at this energy the excitations into the 3 3 S, 3 3 D, 4 3 D have not yet entered the Born regime. Comparisons with other theoretical calculations at low energies will be made

  16. Selectivity in Threshold Vibrational Excitation of CO2 by Electron Impact

    Science.gov (United States)

    Vanroose, W.; Zhang, Zhijong; McCurdy, C. W.; Rescigno, T. N.

    2003-10-01

    Vibrational excitation of the hydrogen halides by low energy electron impact has been a subject of continued interest ever since pronounced threshold peaks were observed in the vibrationally inelastic cross sections by Rohr and Linder some twenty-five years ago. More recently, similar structures were observed in non-polar triatomic molecules, but only for certain transitions. We present a non-empirical local potential model for studying threshold vibrational excitation by electron impact. This work builds on the zero-range potential virtual state model of Gauyacq and Herzenberg (J. P. Gauyacq and A. Herzenberg, Phys. Rev. A 25, 2959 (1982)), using known analytic properties of the S-matrix to predict the analytic continuation of the negative ion potential curve into the continuum. We derive an equation that determines the nuclear dynamics which can be solved without the need for an expansion in target vibrational states. The model is applied to CO2 vibrational excitation and provides, for the first time, a quantitatively accurate description of the observed excitation cross sections at energies below 1 eV.

  17. The effect of ultraviolet irradiation on the photothermal, photoluminescence and photoluminescence excitation spectra of Mn-doped ZnS nanoparticles

    International Nuclear Information System (INIS)

    Briones Cruz, Almira; Shen Qing; Toyoda, Taro

    2006-01-01

    Research involving Mn doped nanocrystalline ZnS (ZnS:Mn) has grown in recent years, partly due to the high quantum luminescence efficiencies that have been reported. We measured the photoacoustic (PA), the photoluminescence (PL) and the photoluminescence excitation (PLE) spectra of surface-passivated and unpassivated ZnS:Mn. The effects of UV irradiation on the PL and PLE spectra were also studied. A decrease in the PA intensity after UV exposure was observed for the ZnS:Mn, indicating a decrease in the nonradiative relaxation probability. The observed increase in PL intensity indicates a corresponding increase in the radiative transition probability. For the PLE spectra, possible aggregation of the primary particles could have resulted in the lower measured energy of the PLE peak compared to the value predicted by the effective mass approximation theory

  18. Physical aspects of electron emission spectra shape for ferroelectrics-electrets

    International Nuclear Information System (INIS)

    Kolesnikov, V.V.; Kozakov, A.T.

    2002-01-01

    One introduces a theoretical approach establishing a link between the peculiarities of spectrum of electron emission from ferroelectrics-electrets and the behavior of potential at a specimen surface. From these points of view one analyzes physical nature of the key peculiarities in the experimental spectra. One points out strong effect of electret charge relaxation on their shape due to bifurcation (branching) of peculiarities in a spectrum. A complex shape of spectrum of electron emission from ferroelectrics-electrets results from peculiarities of distribution of electrical field and polarization along their surface [ru

  19. Photoelectron spectra and electronic structure of nitrogen analogues of boron β-diketonates with aromatic substituents

    Energy Technology Data Exchange (ETDEWEB)

    Tikhonov, Sergey A., E-mail: allser@bk.ru [Far Eastern Federal University, 8 Sukhanova St., Vladivostok, 690950 (Russian Federation); Vovna, Vitaliy I. [Far Eastern Federal University, 8 Sukhanova St., Vladivostok, 690950 (Russian Federation); Borisenko, Aleksandr V. [Vladivostok Branch of Russian Customs Academy, 16v Strelkovaya St., Vladivostok, 690034 (Russian Federation)

    2016-11-15

    Highlights: • The electronic structures of three nitrogen analogues of boron β-diketonates have been investigated. • UV photoelectron spectra have been interpreted. • The structure of the UV photoelectron spectra is in good agreement with the energies and compositions of Kohn-Sham orbitals. - Abstract: The electronic structure of three nitrogen analogoues of boron β-diketonates containing aromatic substituents was studied by the ultraviolet photoelectron spectroscopy and within the density functional theory. In order to determine effects of heteroatom substitution in the chelate ligand, a comparative analysis was carried out for the electronic structure of three model compounds. In a range of model compounds, the HOMO's nature was revealed to be the same. The HOMO-1 orbital of nitrogen containing compounds is determined by the presence of lone electron pairs of nitrogen. In a range of the complexes under study, the influence of aromatic substituents on the electronic structure was defined. In the imidoylamidinate complex, in contrast to formazanates and β-diketonates, it was found the absence of any noticeable mixing of π-orbitals of the chelate and benzene rings. It was shown that within energy range to 11 eV, the calculated results reproduce well the energy differences between the ionized states of complexes.

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

    DEFF Research Database (Denmark)

    Petrunin, Victor V.

    2011-01-01

    and alignment are taking place, guiding all the molecules towards the intersections with the ground state PES, where transitions to the ground state PES will occur with minimum energy dissipation. The accumulated kinetic energy may be used to overcome the chemical reaction barrier. While recombination chemical...... 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.......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...

  1. 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 various...... transition-metal surfaces and show that classical nuclear dynamics does not suffice for propagation in the excited state. We present a simple Hamiltonian describing the system with parameters obtained from the excited-state potential energy surface and show that this model can describe desorption dynamics...... in both the DIET and DIMET regimes and reproduce the power-law behavior observed experimentally. We observe that the internal stretch degree of freedom in the molecules is crucial for the energy transfer between the hot electrons and the molecule when the coupling to the surface is strong....

  2. Time delay for resonant vibrational excitation in electron--molecule collisions

    International Nuclear Information System (INIS)

    Gauyacq, J.P.

    1990-01-01

    An analysis of the time delay associated with vibrational excitation in electron--molecule collision is presented. It consists of a direct study of the time dependence of the process for three model systems. An electron wave packet, that is narrow in time, is sent on the target and the amplitudes in the different inelastic channels are studied as functions of time. The time delay is found to correspond to very different time effects: broadenings, shifts in time of the wave packet, but also complex distortions that cannot be represented by a time delay. The direct analysis of the scattered wave also provides new insights into the vibrational excitation process. It should be a useful tool to analyze complex collision processes

  3. Electron impact excitation of positive ions calculated in the Coulomb-Born approximation

    International Nuclear Information System (INIS)

    Nakazaki, Shinobu; Hashino, Tasuke

    1979-08-01

    Theoretical results on the electron impact excitation of positive ions are surveyed through the end of 1978. As a guide to the available data, a list of references is made. The list shows ion species, transitions, energy range and methods of calculation for the respective data. Based on the literature survey, the validity of the Coulomb-Born approximation is investigated. Comparisons with the results of the close-coupling and the distorted-wave methods are briefly summarized. (author)

  4. Terahertz and Microwave Devices Based on the Photo-Excited Low Dimensional Electronic System

    Science.gov (United States)

    2015-03-11

    2010 12-Nov-2014 Approved for Public Release; Distribution Unlimited Final Report: Continuation: Terahertz and Microwave Devices Based on the Photo...NAME(S) AND ADDRESS (ES) U.S. Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 Terahertz , Microwaves, 2 Dimensional... Terahertz and Microwave Devices Based on the Photo-Excited Low Dimensional Electronic System Report Title This experimental project funded by the ARO

  5. Application of Tsallis functions for analysis of line shapes in electron magnetic resonance spectra of magnetic nanoparticles

    Science.gov (United States)

    Koksharov, Yu. A.

    2015-10-01

    An effective electron magnetic resonance study of nanoparticles requires, in addition to an adequate theory (which is absent nowadays), standard spectral characteristics making it possible to compare the spectra. For characterizing the electron magnetic resonance spectra of magnetic nanoparticles, it has been proposed to use the decomposition of the spectra using the parameters of Tsallis distributions (lines with smoothly varying shapes). This method has been tested on a two-component spectrum of colloidal magnetite nanoparticles and on poorly resolved broad spectra of iron-containing nanoparticles stabilized on microgranules.

  6. Photo- and radiation chemical studies of intermediates involved in excited-state electron-transfer reactions

    International Nuclear Information System (INIS)

    Hoffman, M.Z.

    1985-01-01

    Excited-state inter- and intramolecular electron-transfer reactions lie at the heart of the most photochemical solar energy conversion schemes. The authors research, which has utilized the techniques of continuous and pulsed photolysis and radiolysis, has focused on three general aspects of these reactions involving transition metal coordination complexes and electron donor-acceptor complexes: i) the effect of solution medium on the properties and quenching of the excited states; ii) the control of the quantum yields of formation of redox products; iii) the mechanism by which reduced species interact with water to yield H 2 homogeneously and heterogeneously. EDTA is among the most popular sacrificial electron donors used in model systems. Its role is to scavenge the oxidized form of the photosensitizer in order to prevent its rapid reaction with the reduced form of the electron relay species that results from the electron-transfer quenching of the excited photosensitizer. In systems involving MV 2+ , the radicals resulting from the oxidation of EDTA can eventually lead to the generation of a second equivalent of MV + ; the reducing agent is believed to be a radical localized on the carbon atom alpha to the carboxylate group. The reaction of radiolytically-generated OH/H with EDTA produces this radical directly via H-abstraction or indirectly via deprotonation of the carbon atom adjacent to the nitrogen radical site in the oxidized amine moiety; it reduces MV 2+ with rate constants of 2.8 x 10 9 , 7.6 x 10 9 , and 8.5 x 10 6 M -1 s -1 at pH 12.5, 8.3, and 4.7, respectively. Degradative decarboxylation of EDTA-radicals and their back electron-transfer reactions are enhanced in acidic solution causing the yield of MV + to be severely diminished

  7. NO-γ emissions from streamer discharges: direct electron impact excitation versus resonant energy transfer

    International Nuclear Information System (INIS)

    Liu Ningyu; Pasko, Victor P

    2010-01-01

    It has been established that production of NO-γ emission in pulsed corona discharges is dominated by the energy transfer from N 2 (A 3 Σ u + ) to the NO ground state NO(X 2 Π r ) while direct excitation by electron impact is negligible. However, recent studies suggest that the electron impact excitation plays a more important role. In this work, we report modelling results of NO-γ emission associated with streamer discharges using two cross section data sets available in the literature. The first set was originally reported by Mojarrabi et al (1996 Phys. Rev. A 54 2977-82) and later updated by Brunger et al (2000 J. Phys. B: At. Mol. Opt. Phys. 33 809-19); the second set was published by Hayashi (1990 Nonequilibrium Processes in Partially Ionized Gases (NATO Advanced Science Institutes Series, Series B, Physics vol 220) ed M Capitelli and J N Bardsley (New York: Plenum) pp 333-40). According to the results, the role played by the electron impact excitation in the production of NO-γ is drastically different when different cross sections are used. The results indicate that the first data set leads to better agreement with experimental measurements. (fast track communication)

  8. Distorted-wave theory of electron-ion collisions. I. Direct excitation and ionization

    International Nuclear Information System (INIS)

    Hahn, Y.

    1977-01-01

    A simple modification of the Bethe approximation for high-energy electron-atom collisions is considered for the purpose of analyzing the medium-energy scattering by highly stripped ionic targets. The effect of amplitude and phase distortions of the projectile-electron wave function on the excitation and ionization cross sections is approximately taken into account using the Elwert factor and the eikonal procedure, respectively. To facilitate the cross-section calculation further, the momentum-transfer-dependent part in the excitation matrix element is factored out in terms of an average transfer. The energy dependence of the various modification factors is studied in detail, showing that the distortion effect is large for ionic targets and decays only slowly with the scattering energy, as E/sup -1/2/. For a neutral target, however, the distortion effects roughly cancel with each other, thus resulting in the effectiveness of the unmodified Bethe cross section at much lower energies than one usually expects. The improved formalism is applied to estimate the total cross sections for the direct excitation and ionization of outer-shell electrons of the ionic target. The results are drastically changed from the unmodified Bethe approximation, and are generally in fair agreement with experimental data for all energies except in the threshold region

  9. Enhancement of Curie temperature of barium hexaferrite by dense electronic excitations

    Directory of Open Access Journals (Sweden)

    Manju Sharma

    2014-07-01

    Full Text Available Curie temperature of polycrystalline barium hexaferrite (BaFe12O19, prepared by conventional solid state technique, is anomalously and significantly enhanced (by nearly 15% by energetic heavy ion irradiation (150 MeV, Ag12+ at ambient temperature due to dense electronic excitations Moderate fluence (1 × 1012 ions/cm2 induces structural defects giving rise to above enhancement. As established by X-ray diffraction, scanning electron microscopy and Raman studies, higher fluence (1 × 1013 ions/cm2 has structurally transformed the sample to amorphous phase with marginal change in magnetization and Curie temperature.

  10. 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...

  11. Excitation and ionization of ions by electron impact. Technical progress report, September 1, 1974--May 31, 1975

    International Nuclear Information System (INIS)

    Feeney, R.K.; Divine, T.F.; Kovac, R.M.; McPherson, D.; Sayle, W.E.

    1975-01-01

    This effort is devoted to experimental measurements of electron impact excitation and ionization cross sections of ions. The cross sections of interest are those of importance in the diagnostics of CTR plasmas. Current tasks include: the completion of absolute measurements of the electron impact cross sections for Rb + , Cs + , and Tl + ions; and determination of the absolute electron impact excitation cross sections for selected transitions in Li + and other He-, Li-, and Be-like ions. (U.S.)

  12. Radiation effects from first principles : the role of excitons in electronic-excited processes.

    Energy Technology Data Exchange (ETDEWEB)

    Wong, Bryan Matthew

    2009-09-01

    Electron-hole pairs, or excitons, are created within materials upon optical excitation or irradiation with X-rays/charged particles. The ability to control and predict the role of excitons in these energetically-induced processes would have a tremendous impact on understanding the effects of radiation on materials. In this report, the excitonic effects in large cycloparaphenylene carbon structures are investigated using various first-principles methods. These structures are particularly interesting since they allow a study of size-scaling properties of excitons in a prototypical semi-conducting material. In order to understand these properties, electron-hole transition density matrices and exciton binding energies were analyzed as a function of size. The transition density matrices allow a global view of electronic coherence during an electronic excitation, and the exciton binding energies give a quantitative measure of electron-hole interaction energies in these structures. Based on overall trends in exciton binding energies and their spatial delocalization, we find that excitonic effects play a vital role in understanding the unique photoinduced dynamics in these systems.

  13. Intermediate energy cross sections for electron-impact vibrational-excitation of pyrimidine

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Ellis-Gibbings, L.; García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); Nixon, K. L. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); School of Biology, Chemistry and Forensic Science, University of Wolverhampton, Wolverhampton WV1 1LY (United Kingdom); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2015-09-07

    We report differential cross sections (DCSs) and integral cross sections (ICSs) for electron-impact vibrational-excitation of pyrimidine, at incident electron energies in the range 15–50 eV. The scattered electron angular range for the DCS measurements was 15°–90°. The measurements at the DCS-level are the first to be reported for vibrational-excitation in pyrimidine via electron impact, while for the ICS we extend the results from the only previous condensed-phase study [P. L. Levesque, M. Michaud, and L. Sanche, J. Chem. Phys. 122, 094701 (2005)], for electron energies ⩽12 eV, to higher energies. Interestingly, the trend in the magnitude of the lower energy condensed-phase ICSs is much smaller when compared to the corresponding gas phase results. As there is no evidence for the existence of any shape-resonances, in the available pyrimidine total cross sections [Baek et al., Phys. Rev. A 88, 032702 (2013); Fuss et al., ibid. 88, 042702 (2013)], between 10 and 20 eV, this mismatch in absolute magnitude between the condensed-phase and gas-phase ICSs might be indicative for collective-behaviour effects in the condensed-phase results.

  14. On the excitation spectra of Cr{sup 3+}/Cr{sup 2+} and V{sup 3+} co-doped ZnAl{sub 2}S{sub 4} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Anghel, S., E-mail: anggell@gmail.com [Institute of Applied Physics, Academiei Str 5, Chis,inău MD-2028, Republic of Moldova (Moldova, Republic of); Ruhr-Universität Bochum, Anorganische Chemie III, Universitätsstrasse 150, D-44801 Bochum (Germany); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14 C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland); Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, 02-668 Warsaw (Poland); Ma, C.-G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Sushkevich, K. [State University of Moldova, Mateevici Str 60, Chis,inău MD-2009, Republic of Moldova (Moldova, Republic of); Kulyuk, L. [Institute of Applied Physics, Academiei Str 5, Chis,inău MD-2028, Republic of Moldova (Moldova, Republic of)

    2015-10-15

    The excitation spectra of the ZnAl{sub 2}S{sub 4} spinel crystals codoped with chromium and vanadium are investigated in order to explain some features of the Cr{sup 3+} ions optical spectra and the inconsistency of the experimental absorption/emission bands position with the Tanabe–Sugano diagram, as well as the “missing” band in the absorption spectrum of V{sup 3+} ion although this band should be present as it is due to a spin allowed transition. The unusual high Racah parameters of the C/B ratio for Cr{sup 3+} ions have been induced to recalculate the Tanabe–Sugano diagram for the d{sup 3} electron configuration and the ratio C/B=8 in order to use it for the experimental results interpretation. The presence of Cr{sup 2+} ions in the low spin electron configurations in the octahedral coordination was confirmed; the temperature dependence of the Cr{sup 2+} emission at about 1.9 eV was studied and the Huang–Rhys factors were estimated for different temperatures. Despite the fact that the V{sup 3+}C/B ratio has a different value compared to the case of Cr{sup 3+} ions, the electron–phonon interaction is similar for both ions, with the Huang–Rhys parameter equal to 10 in both cases. Further research into optimizing the ZnAl{sub 2}S{sub 4}:Cr, V system to get an efficient enhancement of the vanadium emission on account on re-absorbing the chromium emission is suggested. - Highlights: • The spectroscopic properties of Cr and V codoped α-ZnAI{sub 2}S{sub 4} have been investigated. • The crystal field calculations have been performed. • The Huang–Rhys factors have been estimated for different temperatures. • The theoretical calculations have been correlated with the excitation spectra.

  15. An investigation of electron paramagnetic resonance spectra of Mn+2 ion in silver nitrate single crystals

    International Nuclear Information System (INIS)

    Korkmaz, M.

    1974-01-01

    X-band EPR spectra of Mn +2 ion in AgNO 3 single crystals have been investigated as a function of temperature. Because of the small size of the fine structure constant 'a' and the large size of the hyperfine constant 'A' in this crystal, all electronic transitions are superimposed. For this reason, spectra consist of a group of six hyperfine components. The spectra appeared to be isotropic, although the symmetry of the host lattice is orthoromibc. This shows that the local symmetry of the paramagnetic ions is of cubic type. EPR signal disappears completely at -40 0 C. As the temperature is increased from this value the signal intensity increases steadily and reaches a maximum value at +40 0 C. If the temperature is raised further the signal tends to decrease. In other words in this crystal Mn +2 ion shows antiferromagnetic property below +40 0 C and paramagnetic property above +40 0 C. We also found that, in the antiferromagnetic region, the line width increases as the temperature is decreased. In the paramagnetic region the line width increases as the temperature is increased. Other spectral parameters A and g do not change with the temperature. Spectra obtained at room temperature and at different temperatures are also discussed. (Korkmaz, M.)

  16. Dynamic molecular structure retrieval from low-energy laser-induced electron diffraction spectra

    Science.gov (United States)

    Vu, Dinh-Duy T.; Phan, Ngoc-Loan T.; Hoang, Van-Hung; Le, Van-Hoang

    2017-12-01

    A recently developed quantitative rescattering theory showed that a laser-free elastic cross section can be separated from laser-induced electron diffraction (LIED) spectra. Based upon this idea, Blaga et al investigated the possibility of reconstructing molecular structure from LIED spectra (2012 Nature 483 7388). In the above study, an independent atoms model (IAM) was used to interpret high-energy electron–molecule collisions induced by a mid-infrared laser. Our research aims to extend the application range of this structural retrieval method to low-energy spectra induced by more common near-infrared laser sources. The IAM is insufficient in this case, so we switch to a more comprehensive model—the multiple scattering (MS) theory. From the original version concerning only neutral targets, we upgrade the model so that it is compatible with electron–ion collisions at low energy. With available LIED experiment data of CO2 and O2, the upgraded MS is shown to be greatly effective as a tool for molecular imaging from spectra induced by a near-infrared laser. The captured image is at about 2 fs after the ionization, shorter than the period 4–6 fs by using the mid-infrared laser in Blaga’s experiment.

  17. Ab initio structural and electronic properties of hydrogenated silicon nanoclusters in the ground and excited state

    International Nuclear Information System (INIS)

    Degoli, Elena; Bisi, O.; Ossicini, Stefano; Cantele, G.; Ninno, D.; Luppi, Eleonora; Magri, Rita

    2004-01-01

    Electronic and structural properties of small hydrogenated silicon nanoclusters as a function of dimension are calculated from ab initio technique. The effects induced by the creation of an electron-hole pair are discussed in detail, showing the strong interplay between the structural and optical properties of the system. The distortion induced on the structure after an electronic excitation of the cluster is analyzed together with the role of the symmetry constraint during the relaxation. We point out how the overall effect is that of significantly changing the electronic spectrum if no symmetry constraint is imposed to the system. Such distortion can account for the Stokes shift and provides a possible structural model to be linked to the four-level scheme invoked in the literature to explain recent results for the optical gain in silicon nanoclusters. Finally, formation energies for clusters with increasing dimension are calculated and their relative stability discussed

  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. Analytical formulation for modulation of time-resolved dynamical Franz-Keldysh effect by electron excitation in dielectrics

    Science.gov (United States)

    Otobe, T.

    2017-12-01

    Analytical formulation of subcycle modulation (SCM) of dielectrics including electron excitation is presented. The SCM is sensitive to not only the time-resolved dynamical Franz-Keldysh effect (Tr-DFKE) [T. Otobe et al., Phys. Rev. B 93, 045124 (2016), 10.1103/PhysRevB.93.045124], which is the nonlinear response without the electron excitation, but also the excited electrons. The excited electrons enhance the modulation with even harmonics of pump laser frequency, and generate the odd-harmonics components. The new aspect of SCM is a consequence of (i) the interference between the electrons excited by the pump laser and those excited by the probe-pulse laser and (ii) oscillation of the generated wave packed by the pump laser. When the probe- and pump-pulse polarizations are parallel, the enhancement of the even harmonics and the generation of the odd-harmonics modulation appear. However, if the polarizations are orthogonal, the effect arising from the electron excitations becomes weak. By comparing the parabolic and cosine band models, I found that the electrons under the intense laser field move as quasifree particles.

  20. 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.

  1. 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.

  2. Single-electron pulse-height spectra in thin-gap parallel-plate chambers

    CERN Document Server

    Fonte, Paulo J R; Peskov, Vladimir; Policarpo, Armando

    1999-01-01

    Single-electron pulse-height spectra were measured in 0.6 and 1.2 mm parallel-plate chambers developed for the TOF system of the ALICE /LHC-HI experiment. Mixtures of Ar with ethane, isobutane, and SF/sub 6/ were studied. The observed spectrum shows a clear peak for all gases, suggesting efficient single-electron detection in thin parallel-plate structures. The pulse-height spectrum can be described by the weighted sum of an exponential and a Polya distribution, the Polya contribution becoming more important at higher gains. Additionally, it was found that the maximum gain, above 10/sup 6/, is limited by the appearance of streamers and depends weakly on the gas composition. The suitability of each mixture for single-electron detection is also quantitatively assessed. (8 refs).

  3. Absence of quantum oscillations in electronic excitation transfer in the Fenna-Matthews-Olson complex

    Science.gov (United States)

    Eisfeld, Alexander; Ritschel, Gerhard; Roden, Jan; Strunz, Walter; Aspuru-Guzik, Alan

    2012-02-01

    Energy transfer in the photosynthetic Fenna-Matthews-Olson (FMO) complex of the Green Sulfur Bacteria is studied theoretically taking all three subunits (monomers) of the FMO trimer and the recently found eighth bacteriochlorophyll (BChl) molecule into account. For the calculations we use the efficient Non-Markovian Quantum State diffusion approach. Since it is believed that the eighth BChl is located near the main light harvesting antenna we look at the differences in transfer between the situation when BChl 8 is initially excited and the usually considered case when BChl 1 or 6 is initially excited. We find strong differences in the transfer dynamics, both qualitatively and quantitatively. When the excited state dynamics is initialized at site eight of the FMO complex, we see a slow exponential-like decay of the excitation. This is in contrast to the oscillations and a relatively fast transfer that occurs when only seven sites or initialization at sites 1 and 6 is considered. Additionally we show that differences in the values of the electronic transition energies found in the literature lead to a large difference in the transfer dynamics.

  4. Effect of anthocyanins, carotenoids, and flavonols on chlorophyll fluorescence excitation spectra in apple fruit: signature analysis, assessment, modelling, and relevance to photoprotection.

    Science.gov (United States)

    Merzlyak, Mark N; Melø, Thor Bernt; Naqvi, K Razi

    2008-01-01

    Whole apple fruit (Malus domestica Borkh.) widely differing in pigment content and composition has been examined by recording its chlorophyll fluorescence excitation and diffuse reflection spectra in the visible and near UV regions. Spectral bands sensitive to the pigment concentration have been identified, and linear models for non-destructive assessment of anthocyanins, carotenoids, and flavonols via chlorophyll fluorescence measurements are put forward. The adaptation of apple fruit to high light stress involves accumulation of these protective pigments, which absorb solar radiation in broad spectral ranges extending from UV to the green and, in anthocyanin-containing cultivars, to the red regions of the spectrum. In ripening apples the protective effect in the blue region could be attributed to extrathylakoid carotenoids. A simple model, which allows the simulation of chlorophyll fluorescence excitation spectra in the visible range and a quantitative evaluation of competitive absorption by anthocyanins, carotenoids, and flavonols, is described. Evidence is presented to support the view that anthocyanins, carotenoids, and flavonols play, in fruit with low-to-moderate pigment content, the role of internal traps (insofar as they compete with chlorophylls for the absorption of incident light in specific spectral bands), affecting thereby the shape of the chlorophyll fluorescence excitation spectrum.

  5. Electron paramagnetic resonance spectra of copper ion doped lithium barium borate glasses

    Science.gov (United States)

    Bhogi, Ashok; Kumar, R. Vijaya; Kistaiah, P.

    2017-05-01

    Glasses with composition 25Li2O-15BaO- (60-x) B2O3- x CuO (where x=0, 0.2, 0.4, 0.6, 0.8 and 1.0 mol %) were prepared by the conventional melt quenching technique. These glasses were characterized using X-ray diffraction (XRD). Electron paramagnetic resonance spectra of prepared glasses have been studied. The EPR spectrum consists of four hyperfine lines characteristic of Cu2+ ions. From the observed spectra the spin-Hamiltonian parameters have been evaluated. The values of spin-Hamiltonian parameters indicate that the Cu2+ ions in the studied glasses were present in octahedral coordination with a strong tetragonal distortion. The molecular orbital coefficients have been evaluated.

  6. Splitting rules for the electronic spectra of two-dimensional SML quasilattices

    Science.gov (United States)

    Chen, Fuming; Yang, Xiangbo; Xing, Da; Li, Feng

    2004-12-01

    In the framework of single-electronic tight-binding nearest-interaction transfer model, after establishing the method of constructing a class of two-dimensional SML quasilattices, we have studied the spectral properties of two-dimensional SML quasilattices by means of a decomposition-decimation method based the renormalization-group technique. It is found that the spectra have a variety of multifurcating structures, the total spectra are symmetrical, and every spectral line splits into odd sub-bands in the higher hierarchy. The analytic results show that under the first approximation, there exist only six kinds of clusters and the bare energy splits into thirteen subbands, and under the second approximation, several kinds of new spitting manners occur, e.g., 1:33, 1:19. The analytical results are confirmed by numerical simulations.

  7. Temperature dependence of Q-band electron paramagnetic resonance spectra of nitrosyl heme proteins

    Energy Technology Data Exchange (ETDEWEB)

    Flores, Marco; Wajnberg, Eliane; Bemski, George

    1997-11-01

    The Q-band (35 GHz) electron paramagnetic resonance (EPR) spectra of nitrosyl hemoglobin (Hb N O) and nitrosyl myoglobin (Mb NO) were studied as a function of temperature between 19 K and 200 K. The spectra of both heme proteins show classes of variations as a function of temperature. The first one has previously been associated with the existence of two paramagnetic species, one with rhombic and the other with axial symmetry. The second one manifests itself in changes in the g-factors and linewidths of each species. These changes are correlated with the conformational substates model and associate the variations of g-values with changes in the angle of the N(his)-Fe-N (NO) bond in the rhombic species and with changes in the distance between Fe and N of the proximal (F8) histidine in the axial species. (author) 24 refs., 6 figs.

  8. Simulated infrared emission spectra of highly excited polyatomic molecules: a detailed model of the PAH-UIR hypothesis

    Science.gov (United States)

    Cook, D. J.; Saykally, R. J.

    1998-01-01

    A detailed description of the polycyclic aromatic hydrocarbon (PAH)/unidentified infrared band (UIR) mechanism is presented in which experimental spectral bandshape functions are used to simulate IR emission spectra for individual molecules. These spectra are additively superimposed to produce a conglomerate spectrum representative of a family of PAH molecules. Ab initio vibrational frequencies and intensities for nine PAHs (neutral and cationic) as large as ovalene are used in conjunction with measured bandshape and temperature-dependent redshift data to simulate the UIR bands. The calculated spectra of cations provide a closer match to the UIRs than do those of the neutrals. However, the PAH cations used in the simulations fail to reproduce the details of the UIR emission spectra. The discrepancies are potentially alleviated if both larger PAHs and a greater number of PAHs were included in the simulation.

  9. Experimental system to measure excitation cross-sections by electron impact. Measurements for ArI and ArII

    International Nuclear Information System (INIS)

    Blanco, F.; Sanchez, J.A.; Aguilera, J.A.; Campos, J.

    1989-01-01

    An experimental set-up to measure excitation cross-section of atomic and molecular levels by electron impact based on the optical method is reported. We also present some measurements on the excitation cross-section for ArI 5p'(1/2)0 level, and for simultaneous ionization and excitation of Ar leading to ArII levels belonging to the 3p 4 4p and 3p 4 4d configurations. (Author)

  10. Spin-wave excitations and electron-magnon scattering from many-body perturbation theory

    Science.gov (United States)

    Friedrich, Christoph; Müller, Mathias C. T. D.; Blügel, Stefan

    We study the spin excitations and the electron-magnon scattering in bulk Fe, Co, and Ni within the framework of many-body perturbation theory as implemented in the full-potential linearized augmented-plane-wave method. Starting from the GW approximation we obtain a Bethe-Salpeter equation for the magnetic susceptibility treating single-particle Stoner excitations and magnons on the same footing. Due to approximations used in the numerical scheme, the acoustic magnon dispersion exhibits a small but finite gap at Γ. We analyze this violation of the Goldstone theorem and present an approach that implements the magnetic susceptibility using a renormalized Green function instead of the non-interacting one, leading to a substantial improvement of the Goldstone-mode condition. Finally, we employ the solution of the Bethe-Salpeter equation to construct a self-energy that describes the scattering of electrons and magnons. The resulting renormalized band structures exhibit strong lifetime effects close to the Fermi energy. We also see kinks in the electronic bands, which we attribute to electron scattering with spatially extended spin waves.

  11. Electron-impact rotational and hyperfine excitation of HCN, HNC, DCN and DNC

    Science.gov (United States)

    Faure, Alexandre; Varambhia, Hemal N.; Stoecklin, Thierry; Tennyson, Jonathan

    2007-12-01

    Rotational excitation of isotopologues of HCN and HNC by thermal electron-impact is studied using the molecular R-matrix method combined with the adiabatic-nuclei-rotation approximation. Rate coefficients are obtained for electron temperatures in the range 5-6000 K and for transitions among all levels up to J = 8. Hyperfine rates are also derived using the infinite-order-sudden scaling method. It is shown that the dominant rotational transitions are dipole-allowed, that is, those for which ΔJ = 1. The hyperfine propensity rule ΔJ = ΔF is found to be stronger than that in the case of He-HCN collisions. For dipole-allowed transitions, electron-impact rates are shown to exceed those for excitation of HCN by He atoms by six orders of magnitude. As a result, the present rates should be included in any detailed population model of isotopologues of HCN and HNC in sources where the electron fraction is larger than 10-6, for example, in interstellar shocks and comets.

  12. Calculation of resonant effects in electron impact excitation of positive ions: Application to oxygen VII

    International Nuclear Information System (INIS)

    Pindzola, M.S.; Temkin, A.; Bhatia, A.K.

    1979-01-01

    The general reaction theory of Feshbach is applied to the calculation of resonant effects in near-threshold electron--positive-ion excitation. The theory divides configuration space into open- and closed-channel parts, resonance effects being described by the closed-channel part. The open-channel part is handled in a distorted-wave approximation to the set of open-channel coupled equations. We suggest various methods for handling the closed-channel part. However, we explicitly use an ''attached-excited-target approximation,'' which we further approximate by a set of uncoupled closed-channel equations. As an example, we calculate the 1 1 S → 2 1 P excitation cross section of O VII below the 3 3 S threshold. Various distorted-wave approximations are investigated and results from most of them are quite similar. Resonant effects arising from the attachment of the colliding electron with the 3 3 S state are found to be small, but other close-lying n = 3 states have not yet been included

  13. Dissociative electron attachment to vibrationally excited H2 molecules involving the 2Σg+ resonant Rydberg electronic state

    International Nuclear Information System (INIS)

    Celiberto, R.; Janev, R.K.; Wadehra, J.M.; Tennyson, J.

    2012-01-01

    Graphical abstract: Dissociative electron attachment cross sections as a function of the incident electron energy and for the initial vibration levels v i = 0–5, 10 of the H 2 molecule. Highlights: ► We calculated electron–hydrogen dissociative attachment cross sections and rates coefficients. ► Collision processes occurring through a resonant Rydberg state are considered. ► Cross sections and rates were obtained for vibrationally excited hydrogen molecules. ► The cross sections exhibit pronounced oscillatory structures. ► 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 2 molecule taking place via the 2 Σ g + 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 i = 0–14) of the neutral molecule. In contrast to the previously noted dramatic increase in the DEA cross sections with increasing v i , when the process proceeds via the X 2 Σ u + shape resonance of H 2 , for the 2 Σ g + Rydberg resonance the cross sections increase only gradually up to v i = 3 and then decrease. Moreover, the cross sections for v i ⩾ 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 i levels are also calculated in the 0.5–1000 eV temperature range.

  14. Partial cross sections for excitation of He(31D) states by electron impact

    International Nuclear Information System (INIS)

    Mikosza, A.G.; Hippler, R.; Wang, J.B.; Williams, J.F.

    1996-01-01

    We report absolute measurements of a rank four state multipole for He(3 1 D) excitation by electron impact with a polarized first-photon endash second-photon coincidence technique. The presented technique permits the extraction of total (scattering angle integrated) partial cross sections σ m for the excitation of He(3 1 D m ) magnetic substates (m=0,±1,±2). The present results stringently test existing theories and, for example, indicate that most theoretical calculations underestimate the partial cross sections σ 0 and σ 1 and overestimate the σ 2 . The recent convergent close-coupling calculations of Fursa and Bray [Phys. Rev. A 52, 1279 (1995)] are in excellent agreement with all our measured data. copyright 1996 The American Physical Society

  15. Surface nanostructuring of LiNbO3 by high-density electronic excitations

    International Nuclear Information System (INIS)

    El-Said, A.S.; Wilhelm, R.A.; Facsko, S.; Trautmann, C.

    2013-01-01

    Lithium niobate (LiNbO 3 ) single crystals were irradiated with high energy gold ions (0.5–2.2 GeV) at the UNILAC (GSI) and with 150-keV highly charged xenon ions from an EBIT (Electron Beam Ion Trap, HZDR). The surfaces of the irradiated crystals were analyzed by scanning force microscopy showing very similar topographic changes. Swift heavy ions and slow highly charged ions produce hillock-like nanostructures on the surface. In both cases, the energy deposition of the ions is characterized by dense localized electronic excitations and efficient transfer to the lattice. Furthermore, the irradiation results in a shift in the band gap energy as evidenced by UV–Vis absorption spectroscopy. Specific modifications (e.g. hillock size, energy loss threshold) induced by slow highly charged ions are discussed in comparison with effects due to the electronic energy loss by swift heavy ions

  16. Ground-state properties and optical excitations of a solvated electron in molten alkali halides

    International Nuclear Information System (INIS)

    Roman, E.; Senatore, G.; Tosi, M.P.; Trieste Univ.

    1983-09-01

    Properties of solvated electrons at high dilution in four molten alkali halides are investigated theoretically. A self-consistent evaluation of the bound ground state of the electron and of the surrounding liquid structure, already developed in a previous paper, is compared with the results of NMR hyperfine shifts and magnetic susceptibility measurements. The absorption bands associated with Franck-Condon 1s→2p and 1s→3p transitions are calculated and compared with the available data of optical absorption, with special emphasis on the detailed analysis by Yuh and Nachtrieb for molten CsCl. An instability of the excited states against ionic relaxation and the origin of a finite lifetime for the ground state are also discussed. Finally, the perturbation induced by the solvated electron in the fundamental absorption of the molten salt is estimated. (author)

  17. Surface nanostructuring of LiNbO{sub 3} by high-density electronic excitations

    Energy Technology Data Exchange (ETDEWEB)

    El-Said, A.S., E-mail: elsaid@kfupm.edu.sa [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Nuclear and Radiation Physics Lab, Physics Department, Faculty of Science, Mansoura University, 35516 Mansoura (Egypt); Wilhelm, R.A. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Technische Universität Dresden, 01062 Dresden (Germany); Facsko, S. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Trautmann, C. [GSI Helmholtz Centre for Heavy Ion Research, 64291 Darmstadt (Germany); Technische Universität Darmstadt, 64289 Darmstadt (Germany)

    2013-11-15

    Lithium niobate (LiNbO{sub 3}) single crystals were irradiated with high energy gold ions (0.5–2.2 GeV) at the UNILAC (GSI) and with 150-keV highly charged xenon ions from an EBIT (Electron Beam Ion Trap, HZDR). The surfaces of the irradiated crystals were analyzed by scanning force microscopy showing very similar topographic changes. Swift heavy ions and slow highly charged ions produce hillock-like nanostructures on the surface. In both cases, the energy deposition of the ions is characterized by dense localized electronic excitations and efficient transfer to the lattice. Furthermore, the irradiation results in a shift in the band gap energy as evidenced by UV–Vis absorption spectroscopy. Specific modifications (e.g. hillock size, energy loss threshold) induced by slow highly charged ions are discussed in comparison with effects due to the electronic energy loss by swift heavy ions.

  18. Influence of excited carriers on the optical and electronic properties of MoS₂.

    Science.gov (United States)

    Steinhoff, A; Rösner, M; Jahnke, F; Wehling, T O; Gies, C

    2014-07-09

    We study the ground-state and finite-density optical response of molybdenum disulfide by solving the semiconductor Bloch equations, using ab initio band structures and Coulomb interaction matrix elements. Spectra for excited carrier densities up to 10(13) cm(-2) reveal a redshift of the excitonic ground-state absorption, whereas higher excitonic lines are found to disappear successively due to Coulomb-induced band gap shrinkage of more than 500 meV and binding-energy reduction. Strain-induced band variations lead to a redshift of the lowest exciton line by ∼110 meV/% and change the direct transition to indirect while maintaining the magnitude of the optical response.

  19. 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.

  20. Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

    DEFF Research Database (Denmark)

    Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel

    2011-01-01

    Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradi...

  1. Bayesian electron density inference from JET lithium beam emission spectra using Gaussian processes

    Science.gov (United States)

    Kwak, Sehyun; Svensson, J.; Brix, M.; Ghim, Y.-C.; Contributors, JET

    2017-03-01

    A Bayesian model to infer edge electron density profiles is developed for the JET lithium beam emission spectroscopy (Li-BES) system, measuring Li I (2p-2s) line radiation using 26 channels with  ∼1 cm spatial resolution and 10∼ 20 ms temporal resolution. The density profile is modelled using a Gaussian process prior, and the uncertainty of the density profile is calculated by a Markov Chain Monte Carlo (MCMC) scheme. From the spectra measured by the transmission grating spectrometer, the Li I line intensities are extracted, and modelled as a function of the plasma density by a multi-state model which describes the relevant processes between neutral lithium beam atoms and plasma particles. The spectral model fully takes into account interference filter and instrument effects, that are separately estimated, again using Gaussian processes. The line intensities are inferred based on a spectral model consistent with the measured spectra within their uncertainties, which includes photon statistics and electronic noise. Our newly developed method to infer JET edge electron density profiles has the following advantages in comparison to the conventional method: (i) providing full posterior distributions of edge density profiles, including their associated uncertainties, (ii) the available radial range for density profiles is increased to the full observation range (∼26 cm), (iii) an assumption of monotonic electron density profile is not necessary, (iv) the absolute calibration factor of the diagnostic system is automatically estimated overcoming the limitation of the conventional technique and allowing us to infer the electron density profiles for all pulses without preprocessing the data or an additional boundary condition, and (v) since the full spectrum is modelled, the procedure of modulating the beam to measure the background signal is only necessary for the case of overlapping of the Li I line with impurity lines.

  2. 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

  3. 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.

  4. 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...

  5. 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....

  6. Characteristic electron energy loss spectra in SiC buried layers formed by C+ implantation into crystalline silicon

    International Nuclear Information System (INIS)

    Yan Hui; Chen Guanghua; Kwok, R.W.M.

    1998-01-01

    SiC buried layers were synthesized by a metal vapor vacuum arc ion source, with C + ions implanted into crystalline Si substrates. According to X-ray photoelectron spectroscopy, the characteristic electron energy loss spectra of the SiC buried layers were studied. It was found that the characteristic electron energy loss spectra depend on the profiles of the carbon content, and correlate well with the order of the buried layers

  7. Spin photocurrent spectra induced by Rashba- and Dresselhaus-type circular photogalvanic effect at inter-band excitation in InGaAs/GaAs/AlGaAs step quantum wells.

    Science.gov (United States)

    Yu, Jinling; Cheng, Shuying; Lai, Yunfeng; Zheng, Qiao; Chen, Yonghai

    2014-03-19

    : Spin photocurrent spectra induced by Rashba- and Dresselhaus-type circular photogalvanic effect (CPGE) at inter-band excitation have been experimentally investigated in InGaAs/GaAs/AlGaAs step quantum wells (QWs) at room temperature. The Rashba- and Dresselhaus-induced CPGE spectra are quite similar with each other during the spectral region corresponding to the transition of the excitonic state 1H1E (the first valence subband of heavy hole to the first conduction subband of electrons). The ratio of Rashba- and Dresselhaus-induced CPGE current for the transition 1H1E is estimated to be 8.8±0.1, much larger than that obtained in symmetric QWs (4.95). Compared to symmetric QWs, the reduced well width enhances the Dresselhaus-type spin splitting, but the Rashba-type spin splitting increases more rapidly in the step QWs. Since the degree of the segregation effect of indium atoms and the intensity of build-in field in the step QWs are comparable to those in symmetric QWs, as proved by reflectance difference and photoreflectance spectra, respectively, the larger Rashba-type spin splitting is mainly induced by the additional interface introduced by step structures.

  8. 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

  9. Electronic spectra of plutonium ions in nitric acid and in lithium nitrate solutions

    International Nuclear Information System (INIS)

    Mekhail, F.M.

    1987-01-01

    The absorption spectra of plutonium ions in nitric acid have been described. There is a characteristic change in the absorption spectra of Pu v in lithium nitrate solutions. In 2 M-lithium nitrate a new peak at 969 nm and high absorption at 1200 nm are noticed. A decrease in the absorption by about 20% and the appearance of a new shoulder at 1120 nm in 6 M-lithium nitrate are found. There is no change in the spectrum in 4 M-lithium nitrate. The absorption spectra of plutonium ions in the spectral range 200 - 400 nm are interesting. All plutonium ions have an intense band in the region 250 - 260 nm as well as a less intense and rather diffuse band at 320 - 330 nm in lithium nitrate solutions the sharp band at 250 - 260 nm has disappeared. This suggests that this band is very sensitive to the environmental field. The band is probably produced by 5 F q → 5 f q-1 6 d transition as well as electron transfer. It is believed that the spectrum of Pu V at pH 6.5 represents the hydrolysis product Pu O 2 (O H). 9 fig., 4 tab

  10. Electron paramagnetic resonance spectra of PbMnI2 bulk crystals and nanocrystals

    Science.gov (United States)

    Savchuk, A. I.; Stolyarchuk, I. D.; Stefaniuk, I.; Rogalska, I.; Sheregii, E.; Makoviy, V. V.; Shporta, O. A.

    2013-11-01

    We report a study of the Pb1-xMnxI2 bulk crystals and nanocrystals using electron paramagnetic resonance (EPR). The samples of the bulk Pb1-xMnxI2 crystals with x in the range from 0 to 0.05 have been grown by Bridgman technique. The composite nanostructures containing the diluted magnetic semiconductor nanocrystals of Pb1-xMnxI2 with x in the range from 0 to 0.15 have been prepared by embedding them into gelatin and polyvinylalcohol matrices using colloidal technology. The EPR spectra consist of an intense broad line and several weak narrow lines which correspond to hyperfine spectra of Mn2+ ions. The temperature dependence of EPR spectra suggests of strong spin exchange interactions due to presence of magnetic ions in the bulk crystals and nanoparticles. The good agreement temperature dependence of integral intensity of Mn2+ ions for bulk crystals and nanocrystals with the Curie-Weiss law was obtained.

  11. 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

  12. Transport coefficients in high-temperature ionized air flows with electronic excitation

    Science.gov (United States)

    Istomin, V. A.; Oblapenko, G. P.

    2018-01-01

    Transport coefficients are studied in high-temperature ionized air mixtures using the modified Chapman-Enskog method. The 11-component mixture N2/N2+/N /N+/O2/O2+/O /O+/N O /N O+/e- , taking into account the rotational and vibrational degrees of freedom of molecules and electronic degrees of freedom of both atomic and molecular species, is considered. Using the PAINeT software package, developed by the authors of the paper, in wide temperature range calculations of the thermal conductivity, thermal diffusion, diffusion, and shear viscosity coefficients for an equilibrium ionized air mixture and non-equilibrium flow conditions for mixture compositions, characteristic of those in shock tube experiments and re-entry conditions, are performed. For the equilibrium air case, the computed transport coefficients are compared to those obtained using simplified kinetic theory algorithms. It is shown that neglecting electronic excitation leads to a significant underestimation of the thermal conductivity coefficient at temperatures higher than 25 000 K. For non-equilibrium test cases, it is shown that the thermal diffusion coefficients of neutral species and the self-diffusion coefficients of all species are strongly affected by the mixture composition, while the thermal conductivity coefficient is most strongly influenced by the degree of ionization of the flow. Neglecting electronic excitation causes noticeable underestimation of the thermal conductivity coefficient at temperatures higher than 20 000 K.

  13. SU-E-T-238: Deriving Electron Contamination Spectra From Pure and Clinical Photon Beams

    International Nuclear Information System (INIS)

    Smit, C; Plessis, F du

    2015-01-01

    Purpose: To extract the electron contamination energy spectra for an Elekta Precise Linac, based on pure photon and measured clinical beam percentage depth dose data. And to include this as an additional source in isource 4 in DOSXYZnrc. Methods: A pure photon beam was simulated for the Linac using isource 4 in the DOSXYZnrc Monte Carlo (MC) code. Percentage depth dose (PDD) data were extracted afterwards for a range of field sizes (FS). These simulated dose data were compared to actual measured dose PDD data, with the data normalized at 10 cm depth. The resulting PDD data resembled the electron contamination depth dose. Since the dose fall-off is a strictly decreasing function, a method was adopted to derive the contamination electron spectrum. Afterwards this spectrum was used in a DOSXYZnrc MC simulation run to verify that the original electron depth dose could be replicated. Results: Various square aperture FS’s for 6, 8 and 15 megavolt (MV) photon beams were modeled, simulated and compared to their respective actual measured PDD data. As FS increased, simulated pure photon depth-dose profiles shifted deeper, thus requiring electron contamination to increase the surface dose. The percentage of electron weight increased with increase in FS. For a FS of 15×15 cm 2 , the percentage electron weight is 0.1%, 0.2% and 0.4% for 6, 8 and 15 MV beams respectively. Conclusion: From the PDD results obtained, an additional electron contamination source was added to the photon source model so that simulation and measured PDD data could match within 2 % / 2 mm gamma-index criteria. The improved source model could assure more accurate simulations of surface doses. This research project was funded by the South African Medical Research Council (MRC) with funds from National Treasury under its Economic Competitiveness and Support package

  14. 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 ...

  15. Electronic excitation and ionisation of 1-azabicyclo[2.2.2]octane (ABCO): evidence for a twisted structure from experiment and theory

    International Nuclear Information System (INIS)

    Belcher, David E.; MacMahon, Ewan C.; Cockett, Martin C.R.

    2005-01-01

    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 0 and D 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 3v symmetry

  16. Electronic excitation induced structural and optical modifications in InGaN/GaN quantum well structures grown by MOCVD

    Energy Technology Data Exchange (ETDEWEB)

    Prabakaran, K.; Ramesh, R.; Jayasakthi, M.; Surender, S.; Pradeep, S. [Crystal Growth Centre, Anna University, Chennai (India); Balaji, M. [National Centre for Nanoscience and Nanotechnology, University of Madras, Guindy Campus, Chennai (India); Asokan, K. [Inter-University Accelerator Centre, New Delhi (India); Baskar, K., E-mail: drbaskar2009@gmail.com [Crystal Growth Centre, Anna University, Chennai (India); Manonmaniam Sundaranar University, Tirunelveli (India)

    2017-03-01

    Highlights: • Effects on InGaN/GaN QW structures by Au{sup 7+} (100 MeV) ion have been investigated. • Structural defects of the irradiated InGaN/GaN QW structures are determined. • The intermixing effect in irradiated InGaN/GaN QW structures were understood. • Modified luminescence was observed in the PL spectra due to heavy ion irradiation. • Surface modification was observed due to the heavy ion irradiation. - Abstract: 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 Au{sup 7+} 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 × 10{sup 11} and 5 × 10{sup 12} ions/cm{sup 2} compared to the pristine QW structures.

  17. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    International Nuclear Information System (INIS)

    Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

    2014-01-01

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He 7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He 2 * , and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed

  18. Diagnostics of electron density of laser-produced plasma from the XUV spectra of Ag XIX

    International Nuclear Information System (INIS)

    Huang Wenzhong; Zhang Tanxin; He Shaotang; Gu Yuqiu; You Yonglu; Jiang Wenmian

    1999-12-01

    The XUV spectra from Ag XIX of laser-produced plasma are measured. The density dependence of Δn = 0(4-4) transitions from Ag XIX has been studied in a density range 10 17 -10 22 cm -3 with the collisional radiative model. The theoretical model includes the effect of cascading from n = 5 states on the population of the n = 4 levels. In addition, optical depth effects on the line intensities were considered. The two transitions of 4d 2 D 5/2 -4f 2 F 7/2 and 4p 2 P 3/2 -4d 2 D 5/2 remain close to each other and are unblended with other lines. Calculations of their radiation intensity ratio vs the electron density are performed. Electron density of laser produced plasma has been deduced from the ratio

  19. UV-Vis absorption spectra and electronic structure of merocyanines in the gas phase

    Science.gov (United States)

    Ishchenko, Alexander A.; Kulinich, Andrii V.; Bondarev, Stanislav L.; Raichenok, Tamara F.

    2018-02-01

    Gas-phase absorption spectra of a merocyanine vinylogous series have been studied for the first time. In vapour, their long-wavelength absorption bands were found to be considerably shifted hypsochromically, broader, more symmetrical, less intense, and their vinylene shift much smaller than even in low-polarity n-hexane. This indicates that in the gas phase their electronic structure closely approaches the nonpolar polyene limiting structure. The TDDFT calculations of the long-wavelength electronic transitions in the studied merocyanines in vacuo demonstrated good-to-excellent correlation - depending on the functional used - with the obtained experimental data. For comparison, the solvent effects was accounted for using the polarizable continuum model (PCM) with n-hexane and ethanol as low-polarity and high-polarity media, and compared with the UV-Vis spectral data in these solvents. In this case, the discrepancy between theory and experiment was much greater, increasing at that with the polymethine chain length.

  20. 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.

  1. Vibrational excitation induced by electron beam and cosmic rays in normal and superconductive aluminum bars

    CERN Document Server

    Bassan, M; Cavallari, G; Coccia, E; D'Antonio, S; Fafone, V; Foggetta, L G; Ligi, C; Marini, A; Mazzitelli, G; Modestino, G; Pizzella, G; Quintieri, L; Ronga, F; Valente, P; Vinko, S M

    2011-01-01

    We report new measurements of the acoustic excitation of an Al5056 superconductive bar when hit by an electron beam, in a previously unexplored temperature range, down to 0.35 K. These data, analyzed together with previous results of the RAP experiment obtained for T > 0.54 K, show a vibrational response enhanced by a factor 4.9 with respect to that measured in the normal state. This enhancement explains the anomalous large signals due to cosmic rays previously detected in the NAUTILUS gravitational wave detector.

  2. High Resolution UV Emission Spectroscopy of Molecules Excited by Electron Impact

    Science.gov (United States)

    James, G. K.; Ajello, J. M.; Beegle, L.; Ciocca, M.; Dziczek, D.; Kanik, I.; Noren, C.; Jonin, C.; Hansen, D.

    1999-01-01

    Photodissociation via discrete line absorption into predissociating Rydberg and valence states is the dominant destruction mechanism of CO and other molecules in the interstellar medium and molecular clouds. Accurate values for the rovibronic oscillator strengths of these transitions and predissociation yields of the excited states are required for input into the photochemical models that attempt to reproduce observed abundances. We report here on our latest experimental results of the electron collisional properties of CO and N2 obtained using the 3-meter high resolution single-scattering spectroscopic facility at JPL.

  3. Laser-excited Fluorescence And Electron-spin Resonance Of Er3+ In Polycrystalline Alcl3

    OpenAIRE

    Ceotto G.; Pires M.A.; Sanjurjo J.A.; Rettori C.; Barberis G.E.

    1990-01-01

    The green fluorescence transitions among the levels corresponding to the 4S3/2 and 4I15/2 configurations of Er3+ diluted in AlCl3 have been measured using laser excitation. The data allow us to determine the crystalline-field splittings of these levels and, in turn, the spin-Hamiltonian parameters. The electron-paramagnetic-resonance spectrum observed at low temperatures is in good agreement with that expected from these parameters. © 1990 The American Physical Society.

  4. 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.

  5. Solitary and blow-up electrostatic excitations in rotating magnetized electron-positron-ion plasmas

    Science.gov (United States)

    Moslem, W. M.; Sabry, R.; Abdelsalam, U. M.; Kourakis, I.; Shukla, P. K.

    2009-03-01

    The nonlinear dynamics of a rotating magnetoplasma consisting of electrons, positrons and stationary positive ions is considered. The basic set of hydrodynamic and Poisson equations are reduced to a Zakharov-Kuznetsov (ZK) equation for the electric potential. The ZK equation is solved by applying an improved modified extended tanh-function method (2008 Phys. Lett. A 372 5691) and its characteristics are investigated. A set of new solutions are derived, including localized solitary waves, periodic nonlinear waveforms and divergent (explosive) pulses. The characteristics of these nonlinear excitations are investigated in detail.

  6. Solitary and blow-up electrostatic excitations in rotating magnetized electron-positron-ion plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Moslem, W M; Sabry, R; Abdelsalam, U M; Shukla, P K [Institut fuer Theoretische Physik IV, Fakultaet fuer Physik und Astronomie, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany); Kourakis, I [Centre for Plasma Physics, Department of Physics and Astronomy, Queen' s University Belfast, BT7 1 NN Northern Ireland (United Kingdom)], E-mail: wmmoslem@hotmail.com, E-mail: wmm@tp4.rub.de, E-mail: sabryphys@yahoo.com, E-mail: refaatsabry@mans.edu.eg, E-mail: maths_us@hotmail.com, E-mail: i.kourakis@qub.ac.uk, E-mail: ps@tp4.rub.de

    2009-03-15

    The nonlinear dynamics of a rotating magnetoplasma consisting of electrons, positrons and stationary positive ions is considered. The basic set of hydrodynamic and Poisson equations are reduced to a Zakharov-Kuznetsov (ZK) equation for the electric potential. The ZK equation is solved by applying an improved modified extended tanh-function method (2008 Phys. Lett. A 372 5691) and its characteristics are investigated. A set of new solutions are derived, including localized solitary waves, periodic nonlinear waveforms and divergent (explosive) pulses. The characteristics of these nonlinear excitations are investigated in detail.

  7. Microscopic nature of inhomogeneous line broadening: Analysis of the excitation-line-narrowing spectra of Cf4+ in CeF4

    International Nuclear Information System (INIS)

    Liu, G.K.; Huang, J.; Beitz, J.V.

    1993-01-01

    Optical transitions between 5f states of tetravalent californium ion doped (1 metal-atom %) into CeF 4 exhibit unusually large inhomogeneous broadening. The nature of the inhomogeneous broadening in this system has been studied by using fluorescence line narrowing and excitation line narrowing (ELN). It is shown that the energy distributions of different electronic states of Cf 4+ in this system are correlated. In the ELN experiments, reduced excitation linewidth was obtained when selectively monitoring fluorescence emission. A linear relation was observed between the excitation energies of crystal-field states of the 5 G 4' manifold and the fluorescence wavelength monitored across the inhomogeneous profile of a 5 G 6' -- 7 F 6' transition. Analysis of these results by means of a microscopic theory proposed by Laird and Skinner [J. Chem. Phys. 90, 3880 (1989)] has provided insights into the structural properties of this disordered system

  8. Fast-electron-impact study on excitations of 4p, 4s, and 3d electrons of krypton

    International Nuclear Information System (INIS)

    Yuan Zhensheng; Zhu Linfan; Liu Xiaojing; Li Wenbin; Cheng Huadong; Xu Kezun; Zhong Zhiping

    2002-01-01

    Absolute optical oscillator strength densities for the excitations of the electrons 4p, 4s, and 3d have been measured. Their absolute optical oscillator strengths have also been obtained. An enhancement above the 4p ionization threshold in the photoabsorption spectrum was assigned as a delayed maximum which arises from the photoionization process of 4p→εd according to present Dirac-Slater calculation. In the energy region of 4s autoionization, we have observed several features that are absent in previous fast-electron-impact work, but exist in optical measurements. We clarify this discrepancy here. Two Rydberg series of optically forbidden transitions, i.e., 4s -1 ns( 1 S) (n=5,6,7) and 4s -1 nd( 1 D) (n=4,5,6,7) have been observed when the spectrometer worked at conditions with larger momentum transfers, namely, K 2 =0.23 a.u. and 0.67 a.u. Furthermore, the absolute optical oscillator strengths for the 3d excitation have been obtained

  9. Electronic spectra of 2- and 3-tolunitrile in the gas phase. I. A study of methyl group internal rotation via rovibronically resolved spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz-Santoyo, José Arturo; Álvarez-Valtierra, Leonardo, E-mail: leoav@fisica.ugto.mx [División de Ciencias e Ingenierías, Universidad de Guanajuato, León, Guanajuato 37150, México (Mexico); Wilke, Josefin; Wilke, Martin; Schmitt, Michael [Institut für Physikalische Chemie, Heinrich-Heine-Universität, 40225 Düsseldorf (Germany); Yi, John T. [Department of Chemistry, Winston-Salem State University, Winston-Salem, North Carolina 27110 (United States); Pratt, David W. [Department of Chemistry, University of Vermont, Burlington, Vermont 05405 (United States)

    2016-01-28

    Rotationally resolved fluorescence excitation spectra of the origin bands in the S{sub 1}←S{sub 0} transition of 2-tolunitrile (2TN) and 3-tolunitrile (3TN) have been recorded in the collision-free environment of a molecular beam. Analyses of these data provide the rotational constants of each molecule and the potential energy curves governing the internal rotation of the attached methyl groups in both electronic states. 2TN exhibits much larger barriers along this coordinate than 3TN. Interestingly, the electronic transition dipole moment in both molecules is markedly influenced by the position of the attached methyl group rather than the position of the cyano group; possible reasons for this intriguing behavior are discussed.

  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. Autoionization spectra of He excited by fast (MeV) H/sup +/, He/sup +/, and Li/sup n//sup +/ (N = 1,2,3) ions

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, D.; Arcuni, P.; Bruch, P.; Stoeffler, W.

    1983-01-01

    Autoionization spectra of He following excitation by 1 to 3 MeV H/sup +/, He/sup +/, and Li/sup n//sup +/ (n = 1,2,3) have been measured as a function of observation angle. The (2p/sup 2/)/sup 1/D and (2s2p)/sup 1/P resonances have been examined and a strong dependence on projectile velocities, charge state and observation angle was found. The measurements were performed in a crossed-beam scattering chamber. The target-gas pressure was in the order of 10/sup -4/ Torr. The secondary electrons have been energy analyzed by a 45/sup 0/ parallel-plate analyzer. Results are presented and discussed. (WHK)

  12. Relaxation electron excitations in Al2O3, Y3Al5O12 and YAlO3

    International Nuclear Information System (INIS)

    Kuznetsov, A.I.; Namozov, B.R.; Myurk, V.V.

    1985-01-01

    Excitation spectra of short-wave Al 2 O 3 , YAlO 3 and Y 3 Al 5 O 12 crystal luminescence, cathodoluminescence (including time resolution) and lay-temperature thermoluminescence are investigated. Analysis of experimental data permits to distingnish among these objects pairs of bands of supposedly characteristic luminescences: 7.5 and 3.8 eV (Al 2 O 3 ), 5.9 and 4.2 eV (YAlO 3 ), and 4.9 and 4.2 eV (Y 3 Al 5 O 12 ), where recombination luminescence is characteristic for long-wave ones, at that time exciton-like luminescence - for short-wave ones. A hypothesis about strong difference between states of an autolocalized exciton and ''autolocalized hole + electron'' (responsible for short-wave and long-wave bands of characteristic luminescence) is expressed; the difference is based on their genetic origin from different regions of a valent zone (in particular, long-wave bands - from the subzone of heavy holes of a valent zone ceiling, originating from nonbinding 2p-orbitals of oxygen)

  13. Electronically excited states and photochemical reaction mechanisms of β-glucose.

    Science.gov (United States)

    Tuna, Deniz; Sobolewski, Andrzej L; Domcke, Wolfgang

    2014-01-07

    Carbohydrates are important molecular components of living matter. While spectroscopic and computational studies have been performed on carbohydrates in the electronic ground state, the lack of a chromophore complicates the elucidation of the excited-state properties and the photochemistry of this class of compounds. Herein, we report on the first computational investigation of the singlet photochemistry of β-glucose. It is shown that low-lying singlet excited states are of nσ* nature. Our computations of the singlet vertical excitation energies predict absorption from 6.0 eV onward. Owing to a dense manifold of weakly-absorbing states, a sizable and broad absorption in the ultraviolet-C range arises. We have explored two types of photochemical reaction mechanisms: hydrogen-detachment processes for each of the five O-H groups and a C-O ring-opening process. Both types of reactions are driven by repulsive nσ* states that are readily accessible from the Franck-Condon region and lead to conical intersections in a barrierless fashion. We have optimized the geometries of the conical intersections involved in these photochemical processes and found that these intersections are located around 5.0 eV for the O-H hydrogen-detachment reactions and around 4.0 eV for the C-O ring-opening reaction. The energies of all conical intersections are well below the computed absorption edge. The calculations were performed using linear-response methods for the computation of the vertical excitation energies and multiconfigurational methods for the optimization of conical intersections and the computation of energy profiles.

  14. Excitation and deexcitation of N2 molecular levels. Induced fluorescence by electrons and laser

    International Nuclear Information System (INIS)

    Perez Fernandez-Mayoralas, A.

    1989-01-01

    The electron impact excitation followed by fluorescence induced by N 2 -laser absorption was used to study the lifetime of the lowest vibrational level of the B 3 π g electronic state of N 2 . The experimental result of this work is 13 + 1 μs. To measure the lifetime of B 3 π g (v=2,3,5,6,7,8) levels the delayed coincidence method by electron impact was use. The lifetime values were compared with recent experimental and theoretical results. The relative intensi-ties of 3 π g --- A 3 Σ Ω + system bands, in the range (6540-10500 A o ) was measured using a hollow cathode lamp as spectral source. The relative transition moments and its dependence versus the r-centroid was obtained. Total cross sections for electron scattering by N molecules in the range 600 - 5000 eV have been obtained from measurements of the attenuation of a linear electron beam. The results have been compared with available experimental cross sections and with theoretical calculations based on the first Born approximation. (Author)

  15. Exceptionally slow rise in differential reflectivity spectra of excitons in GaN: effect of excitation-induced dephasing

    International Nuclear Information System (INIS)

    Stanton, C.J.; Kenrow, J.; El Sayed, K.; Jho, Y.D.; Kim, D.S.; Song, J.J.; Fischer, Arthur Joseph

    2004-01-01

    Femtosecond differential reflectivity spectroscopy (DRS) and four-wave mixing (FWM) experiments were performed simultaneously to study the initial temporal dynamics of the exciton line-shapes in GaN epilayers. Beats between the A-B excitons were found only for positive time delay in both DRS and FWM experiments. The rise time at negative time delay for the DRS was much slower than the FWM signal or differential transmission spectroscopy at the exciton resonance. A numerical solution of a six band semiconductor Bloch equation model including nonlinearities at the Hartree-Fock level shows that this slow rise in the DRS results from excitation induced dephasing, that is, the strong density dependence of the dephasing time which changes with the laser excitation energy.

  16. The rotational spectra of the ground and first excited bending states of deuterium isocyanide, DNC, up to 2 THz

    Science.gov (United States)

    Brünken, S.; Müller, H. S. P.; Thorwirth, S.; Lewen, F.; Winnewisser, G.

    2006-01-01

    The pure rotational spectrum of deuterium isocyanide (DNC) was recorded in the frequency range from approximately 680 to 1985 GHz. Twenty-one new transitions in the vibrational ground and first excited bending states (01e,f 0) have been assigned, namely R-branch transitions from J=9-8 to 25-24. In a least squares analysis of these new transition frequencies together with previously reported millimeter-wave data, spectroscopic parameters up to sextic order could be derived with high precision for both states. Furthermore, the l-type doubling constant q and its centrifugal distortion terms qJ and qJJ were obtained for the first excited bending state.

  17. Probe measurements of penning electron spectra in the afterglow of nonlocal helium microplasma

    Science.gov (United States)

    Kudryavtsev, Anatoly; Belskiy, Denis; Gutsev, Sergey; Kosykh, Nikolay; Kryukov, Anton

    2012-10-01

    Method PLES [Blagoev A.B., Kolokolov, N.B., Kudryavtsev. Physica Scripta, 1994, v.50, p.371] is based on identification of atoms and molecules of impurities M by selective registration of groups of fast electrons e(f) created in Penning ionization: He(m) + M -> He +M+ + e(f). The electron energy spectrum e(f) contains discrete peaks corresponding to the difference between the energy 19.8 eV of metastable helium atoms He(m) and the ionization energies Ei of impurities M. Since the ionization potential Ei of each type of atom or molecule is a well-known, it is possible to identify the atoms or molecules M of the unknown impurity by their ionization potential Ei. Probe registration of the energy spectra of penning electrons is carried out in the nonlocal afterglow plasma of pulsed microdischarge in helium and its mixtures with argon, krypton and air. In helium, the non-local plasma condition corresponds to p xL < 5 Torr x cm, where p is the gas pressure and L is the plasma volume size. It is demonstrated that the obtained maxima appear at the characteristic energies corresponding exactly to the expected maxima for penning electrons of the known gas impurities used.

  18. Coulomb Lindhard approximation: Nonlinear excitation effects for fast ions penetrating a free-electron gas

    International Nuclear Information System (INIS)

    Miraglia, J. E.

    2003-01-01

    We introduce a distorted wave method to calculate the nonlinear excitation effects occurring when a fast bare ion penetrates a free-electron gas. The central scheme of this work is to replace the undistorted plane waves leading to the Lindhard dielectric response function (or random phase approximation) by Coulomb waves with an effective charge. This impulse-type approximation is valid for velocities larger than the Fermi velocity. Stopping and mean free path are presented for impact of bare multicharged ions on aluminum free-electron gas. The Barkas effect is theoretically found, i.e., negative heavy particles lose energy at the lower rate than positive particles of the same velocity do. As the projectile charge increases, the single differential cross section per unit energy presents two effects: the plasmon peak sharpens and the binary peak starts to be increasingly noticeable

  19. Ab initio calculations of dissociative excitation of water and methane molecules upon electron impact at low energies

    International Nuclear Information System (INIS)

    Gil, T.J.; McCurdy, C.W.; Rescigno, T.N.; Lengsfield, B.H. III

    1994-01-01

    The authors are reporting results of ab-initio calculations of electron-impact excitation of water and methane occurring at scattering energies up to 60 eV. The authors consider dissociative excited states of both systems since the understanding of their chemistry has considerable importance in plasma technology and atmospheric research. In the case of methane the authors are dealing with the promotion of a valence electron into Rydberg orbitals, while in water the excited states have one electron in an antibonding unoccupied valence orbital and support Feshbach resonances. The authors discuss issues related to convergence of the close-coupling expansion in the case of Rydberg excitation, where the authors have coupled up to 16 channels. The practical realization of the calculation within the framework of the complex Kohn variational principle represents merging of quantum chemistry and quantum scattering theory and is also discussed

  20. Manifestation of intersubband plasmon-phonon excitations and features in Raman spectra of InAs/AlSb quantum well structures

    International Nuclear Information System (INIS)

    Valakh, M.Ya.; Litovchenko, V.G.; Strel'chuk, V.V.; Khartnagel', G.; Zigmund, J.

    2004-01-01

    The intersubband plasmon-phonon excitations in the InAs/AlSb structures with the InSb- and AlAs-similar interfaces are studied through the combination light scattering (CLS) method. There take place decrease in concentration for the InSb-interface and increase in the 2D-electrons mobility for the InAs QW. The AlSb 1-x As x (x ≤ 0.1) solid solution is formed on the QW-barrier heteroboundary in the case of the AlAs-interface. Significant changes in the 2D-electrons concentration at low temperature in dependence on the excitation quantum energy are noted [ru

  1. 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.

  2. 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.

  3. Investigations of the valence-shell excitations of molecular ethane by high-energy electron scattering

    Science.gov (United States)

    Xu, Wei-Qing; Xu, Long-Quan; Qi, De-Guang; Chen, Tao; Liu, Ya-Wei; Zhu, Lin-Fan

    2018-04-01

    The differential cross sections and generalized oscillator strengths for the low-lying excitations of the valence-shell 1eg orbital electron in ethane have been measured for the first time at a high incident electron energy of 1500 eV and a scattering angular range of 1.5°-10°. A weak feature, termed X here, with a band center of about 7.5 eV has been observed, which was also announced by the previous experimental and theoretical studies. The dynamic behaviors of the generalized oscillator strengths for the 3s (8.7 eV), 3s+3p (9.31 eV, 9.41 eV), and X (˜7.5 eV) transitions on the momentum transfer squared have been obtained. The integral cross sections of these transitions from their thresholds to 5000 eV have been obtained with the aid of the BE-scaling (B is the binding energy and E is the excitation energy) method. The optical oscillator strengths of the above transitions determined by extrapolating their generalized oscillator strengths to the limit of the squared momentum transfer K2 → 0 are in good agreement with the ones from the photoabsorption spectrum [J. W. Au et al., Chem. Phys. 173, 209 (1993)], which indicates that the present differential cross sections, generalized oscillator strengths, and integral cross sections can serve as benchmark data.

  4. 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.

  5. The Reduced Recombination and the Enhanced Lifetime of Excited Electron in QDSSCs Based on Different ZnS and SiO2 Passivation

    Directory of Open Access Journals (Sweden)

    Ha Thanh Tung

    2018-01-01

    Full Text Available In this study, we focus on the enhanced absorption and reduced recombination of quantum dot solar cells based on photoanodes which were coated by different ZnS or SiO2 passivations using the successive ionic layer absorption and reaction methods. The quantum dot solar cells based on photoanode multilayers, which were coated with a ZnS or SiO2 passivation, increased dramatic absorption in the visible light region as compared with other photoanodes and reduced rapid recombination proccesses in photovoltaic. As a result, the performance efficiency of TiO2/CdS/CdSe photoanode with SiO2 passivation increased by 150% and 375% compared with TiO2/CdS/CdSe with ZnS passivation and TiO2/CdSe photoanode, respectively. For this reason, we note that the tandem multilayers can absorb more wavelengths in the visible light region to increase a large amount of excited electrons, which are transferred into the TiO2 conduction band, and decrease number of electrons returned to the polysulfide electrolyte from QDs when a ZnS or SiO2 passivation is consumed. Moreover, it is obvious that there was a far shift towards long waves in UV-Vis spectra and a sharp drop of intensity in photoluminescence spectra. In addition, the dynamic process in solar cells was carried out by electrochemical impedance spectra.

  6. Complementary views on electron spectra: From fluctuation diagnostics to real-space correlations

    Science.gov (United States)

    Gunnarsson, O.; Merino, J.; Schäfer, T.; Sangiovanni, G.; Rohringer, G.; Toschi, A.

    2018-03-01

    We study the relation between the microscopic properties of a many-body system and the electron spectra, experimentally accessible by photoemission. In a recent paper [O. Gunnarsson et al., Phys. Rev. Lett. 114, 236402 (2015), 10.1103/PhysRevLett.114.236402], we introduced the "fluctuation diagnostics" approach to extract the dominant wave-vector-dependent bosonic fluctuations from the electronic self-energy. Here, we first reformulate the theory in terms of fermionic modes to render its connection with resonance valence bond (RVB) fluctuations more transparent. Second, by using a large-U expansion, where U is the Coulomb interaction, we relate the fluctuations to real-space correlations. Therefore, it becomes possible to study how electron spectra are related to charge, spin, superconductivity, and RVB-like real-space correlations, broadening the analysis of an earlier work [J. Merino and O. Gunnarsson, Phys. Rev. B 89, 245130 (2014), 10.1103/PhysRevB.89.245130]. This formalism is applied to the pseudogap physics of the two-dimensional Hubbard model, studied in the dynamical cluster approximation. We perform calculations for embedded clusters with up to 32 sites, having three inequivalent K points at the Fermi surface. We find that as U is increased, correlation functions gradually attain values consistent with an RVB state. This first happens for correlation functions involving the antinodal point and gradually spreads to the nodal point along the Fermi surface. Simultaneously, a pseudogap opens up along the Fermi surface. We relate this to a crossover from a Kondo-type state to an RVB-like localized cluster state and to the presence of RVB and spin fluctuations. These changes are caused by a strong momentum dependence in the cluster bath couplings along the Fermi surface. We also show, from a more algorithmic perspective, how the time-consuming calculations in fluctuation diagnostics can be drastically simplified.

  7. Far above bandgap photonics: attosecond dynamics of highly excited electrons in materials

    Science.gov (United States)

    Chen, Cong; Tao, Zhensheng; Carr, Adra; Szilvási, Tibor; Keller, Mark; Mavrikakis, Manos; Murnane, Margaret M.; Kapteyn, Henry C.

    2017-05-01

    Tabletop-scale coherent EUV generated through high-harmonic generation (HHG) produces light in the form of an attosecond pulse train that uniquely combines characteristics of good energy resolution (≍100-300meV) with sub-fs time resolution. This makes HHG an ideal source for studying the fastest dynamics in materials. Furthermore, using angle-resolved photoemission spectroscopy (ARPES), it is possible to extract detailed information about electron dynamics over the entire Brillouin zone. In recently published work, we combined HHG with ARPES to identify a sub-femtosecond excited-state lifetime for the first time. Photoemission occurs as a three-step process: 1) An electron is photoexcited from the valence band to far above the Fermi energy; 2) it transports to the surface, and 3) it overcomes the work function and exits. If the electron is promoted into a highlyexcited unoccupied band in the material (as opposed to a free-electron-like state), we observe the electron emission lifetime to increase in a measurable way—the Ni band 22 eV above the Fermi level has a lifetime of 212+/-30 attoseconds. Furthermore, by comparing photoemission from Cu and Ni, we reveal the influence of attosecond-timescale electron screening vs scattering by the electrons near the fermi surface. This work for the first time demonstrates the relevance of attosecond spectroscopy to the study of intrinsic properties and band structure in materials, as opposed to the strong-field induced dynamics studied extensively to-date.

  8. Excitation and propagation of X-ray fluorescence through thin devices with hollowed ordered structures: comparison of experimental and theoretical spectra.

    Science.gov (United States)

    Mazuritskiy, M I; Dabagov, S B; Marcelli, A; Lerer, A M; Dziedzic-Kocurek, K

    2016-01-01

    The lack of models describing the propagation of X-rays in waveguides and the interference mechanism between incident and reflected radiation waves hamper the understanding and the control of wave propagation phenomena occurring in many real systems. Here, experimental spectra collected at the exit of microchannel plates (MCPs) under the total X-ray reflection condition are presented. The results are discussed in the framework of a theoretical model in which the wave propagation is enhanced by the presence of a transition layer at the surface. The angular distributions of the propagating radiation at the exit of these MCPs with microchannels of ∼3 µm diameter will also be presented and discussed. These spectra show contributions associated with the reflection of the primary monochromatic beam and with the fluorescence radiation originating from the excitation of atoms composing the surface of the microchannel. The soft X-ray fluorescence spectra collected at the exit of microcapillaries were analyzed in the framework of a wave approximation while diffraction contributions observed at the exit of these hollow X-ray waveguides have been calculated using the Fraunhofer diffraction model for waves in the far-field domain. Data collected at the Si L-edge show that in glassy MCPs the fluorescence radiation can be detected only when the energy of the primary monochromatic radiation is above the absorption edge for grazing angles higher than half of the critical angle of the total reflection phenomenon. Experimental data and simulations of the propagating radiation represent a clear experimental confirmation of the channeling phenomenon of the excited fluorescence radiation inside a medium and point out that a high transmission can be obtained in waveguide optics for parameters relevant to X-ray imaging.

  9. Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

    Energy Technology Data Exchange (ETDEWEB)

    Fujihashi, Yuta; Ishizaki, Akihito, E-mail: ishizaki@ims.ac.jp [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan); Fleming, Graham R. [Department of Chemistry, University of California, Berkeley and Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-06-07

    Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.

  10. Prediction of the hydrophilic antioxidant capacity of tomato pastes from the IR and fluorescence excitation-emission spectra of extracts and intact samples.

    Science.gov (United States)

    Orzel, Joanna; Stanimirova, Ivana; Czarnik-Matusewicz, Boguslawa; Daszykowski, Michal

    2015-06-01

    The performance of the recently proposed excitation-emission fluorescence method was compared to the method using infrared measurements for the evaluation of the antioxidant properties of intact samples and extracts that had been obtained from tomato pastes. The oxygen radical absorbance capacity assay (ORAC) was applied in order to estimate the antioxidant capacity of the extracts, while the Folin-Ciocalteu reagent was adopted for the evaluation of the total phenolic content. The optimal extraction conditions for tomato pastes (three minutes of sonication under 80°C) were determined using the central composite design. Chemometric models such as the partial least squares regression and its N-way variant were further constructed in order to predict the antioxidant capacity or total phenolic content of the samples using either the IR or fluorescence spectra. The prediction errors that were obtained for the total antioxidant content were evaluated as the Trolox equivalents from the ORAC assay and were found to be equal to 2.011 (14.21%) for the fluorescence and 2.426 (17.15%) for the IR spectra, respectively. The prediction errors of the total phenolic content expressed as gallic acid equivalents were 0.067 (10.78%) for the fluorescence and 0.033 (5.36%) for the IR spectra, which were used as independent variables in the regression models. Copyright © 2015 Elsevier B.V. All rights reserved.

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

    Energy Technology Data Exchange (ETDEWEB)

    Song, Yin [Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, Ontario M5S 3H6 (Canada); Hellmann, Christoph; Stingelin, Natalie [Department of Materials and Centre for Plastic Electronics, Imperial College London, South Kensington Campus, London SW7 2AZ (United Kingdom); Scholes, Gregory D., E-mail: gscholes@princeton.edu [Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, Ontario M5S 3H6 (Canada); Department of Chemistry, Princeton University, Washington Road, Princeton, New Jersey 08544 (United States)

    2015-06-07

    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{sub 1},T{sup ~}{sub 2},λ{sub 3})) along the population time (T{sup ~}{sub 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{sub 1},ν{sup ~}{sub 2},λ{sub 3})). We found that the vibrational coherence from pure excited electronic states appears at positive frequency (+ν{sup ~}{sub 2}) in the rephasing beating map and at negative frequency (−ν{sup ~}{sub 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.

  12. Angle-resolving time-of-flight electron spectrometer for near-threshold precision measurements of differential cross sections of electron-impact excitation of atoms and molecules

    International Nuclear Information System (INIS)

    Lange, M.; Matsumoto, J.; Setiawan, A.; Panajotovic, R.; Harrison, J.; Lower, J. C. A.; Newman, D. S.; Mondal, S.; Buckman, S. J.

    2008-01-01

    This article presents a new type of low-energy crossed-beam electron spectrometer for measuring angular differential cross sections of electron-impact excitation of atomic and molecular targets. Designed for investigations at energies close to excitation thresholds, the spectrometer combines a pulsed electron beam with the time-of-flight technique to distinguish between scattering channels. A large-area, position-sensitive detector is used to offset the low average scattering rate resulting from the pulsing duty cycle, without sacrificing angular resolution. A total energy resolution better than 150 meV (full width at half maximum) at scattered energies of 0.5-3 eV is achieved by monochromating the electron beam prior to pulsing it. The results of a precision measurement of the differential cross section for electron-impact excitation of helium, at an energy of 22 eV, are used to assess the sensitivity and resolution of the spectrometer

  13. Analysis of proton and electron spectra observed by EPT/PROBA-V in the South Atlantic Anomaly

    Science.gov (United States)

    López Rosson, G.; Pierrard, V.

    2017-08-01

    Proton and electron spectra observed by the Energetic Particle Telescope (EPT) on board the ESA satellite PROBA-V have been investigated at different locations in the South Atlantic Anomaly (SAA). The EPT spectrometer provides high-resolution measurements of the charged particle radiation environment in space performing with direct electron, proton and heavy ion discrimination. Dividing the SAA into 5 different bins of 5° × 5° each one for protons, we obtain that the average proton spectra have often similar slopes, but greatly differ from one location to another. The highest fluxes are generally located in the North of the SAA. For some energy ranges and time periods, the South of the SAA shows different shapes, indicating different sources for the North and South populations of the SAA. Electron spectra show very low fluxes of energetic electrons, often lower than what is provided by the model AE8.

  14. Measurement and calculation of excitation cross sections and level ionization by electron impact

    International Nuclear Information System (INIS)

    Blanco Rames, F.

    1990-01-01

    The experimental and theoretical study of the atomic structure in neutral noble gases is studied in this work. It mainly deals with the determination of total cross sections by electron impact and transition probabilities, including: Chapter 1: Theoretical introduction and the intermediate coupling description obtained for 420 levels of s, p and d configurations in neutral noble gases. Chapter 2: Experimental and theoretical values for electron collision cross sections are obtained for several levels of He, Ne, Ar and Kr. Our results as well as those available from existing bibliography are sumarized and compared. By means of an intermediate coupling treatment a number of regularities is found that provides us with some useful approximate semi empirical expressions. Chapter 3: Determination of lifetime and transition probabilities. Lifetime measurements are carried out by means of laser excitation and multichannel delayed coincidences technique. The experimental setup and electronics are also described. Chapter 4: Details the experimental setup developed for electron cross sections measurement by the optical method. The difficulties of this method and their treatment are also shown. (Author)

  15. 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.

  16. Resonance effects in projectile-electron loss in relativistic collisions with excited atoms

    International Nuclear Information System (INIS)

    Voitkiv, A B

    2005-01-01

    The theory of electron loss from projectile-ions in relativistic ion-atom collisions is extended to the case of collisions with excited atoms. The main feature of such collisions is a resonance which can emerge between electron transitions in the ion and atom. The resonance becomes possible due to the Doppler effect and has a well-defined impact energy threshold. In the resonance case, the ion-atom interaction is transmitted by the radiation field and the range of this interaction becomes extremely long. Because of this the presence of other atoms in the target medium and the size of the space occupied by the medium have to be taken into account and it turns out that microscopic loss cross sections may be strongly dependent on such macroscopic parameters as the target density, temperature and size. We consider both the total and differential loss cross sections and show that the resonance can have a strong impact on the angular and energy distributions of electrons emitted from the projectiles and the total number of electron loss events

  17. Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra

    Science.gov (United States)

    Srivastava, Anubha; Joshi, B. D.; Tandon, Poonam; Ayala, A. P.; Bansal, A. K.; Grillo, Damián

    2013-02-01

    Imatinib mesylate, 4-(4-methyl-piperazin-1-ylmethyl)-N-u[4-methyl-3-(4-pyridin-3-yl)pyrimidine-2-ylamino)phenyl]benzamide methanesulfonate is a therapeutic drug that is approved for the treatment of chronic myelogeneous leukemia (CML) and gastrointestinal stromal tumors (GIST). It is known that imatinib mesylate exists in two polymorphic forms α and β. However, β-form is more stable than the α-form. In this work, we present a detailed vibrational spectroscopic investigation of β-form by using FT-IR and FT-Raman spectra. These data are supported by quantum mechanical calculations using DFT employing 6-311G(d,p) basis set, which allow us to characterize completely the vibrational spectra of this compound. The FT-IR spectrum of α-form has also been discussed. The importance of hydrogen-bond formation in the molecular packing arrangements of both forms has been examined with the vibrational shifts observed due to polymorphic changes. The red shift of the NH stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond. The UV-vis spectroscopic studies along with the HOMO-LUMO analysis of both polymorphs (α and β) were performed and their chemical activity has been discussed. The TD-DFT method was used to calculate the electronic absorption spectra in the gas phase as well as in the solvent environment using IEF-PCM model and 6-31G basis set. Finally, the results obtained complements to the experimental findings.

  18. Breakup excitation function at backward angles from α-spectra in the 6Li + 144Sm system

    International Nuclear Information System (INIS)

    Capurro, O.A.; Pacheco, A.J.; Arazi, A.; Figueira, J.M.; Martinez Heimann, D.; Negri, A.E.

    2011-01-01

    Breakup cross sections were obtained for the 6 Li + 144 Sm system at energies above and below the Coulomb barrier from a detailed analysis of the data recorded at backward angles. These cross sections are compared with inelastic target excitations previously reported revealing a similar behavior as a function of the bombarding energy but a large absolute difference between them. Using kinematical considerations we have analyzed possible contributions from different breakup channels and we have extracted information on magnitudes such as the relative kinetic energies of the corresponding breakup fragments.

  19. PARAFAC modeling of fluorescence excitation-emission spectra of fish bile for rapid en route screening of PAC exposure

    DEFF Research Database (Denmark)

    Christensen, Jan H.; Tomasi, Giorgio; Strand, Jakob

    2009-01-01

    . The EEMs were decomposed into a four-factor PARAFAC model. The comparison of the PARAFAC factors with the EEMs of PAC metabolites and amino acids suggests that two factors are related to PAC metabolites and two correspond to fluorescent residues of tryptophan and tyrosine in bile proteins. A new......Polycyclic aromatic compound (PAC) metabolites in fish bile can be used as biomarkers for recent environmental exposure to PACs. Here, a novel method for rapid screening of nonhydrolyzed fish bile is presented. The method is based on excitation-emission fluorescence spectroscopy combined...

  20. Electronic-transitions and excitations in solid C-70 studied by EELS and XPS c-1s satellite structures

    NARCIS (Netherlands)

    Han, Bo-ying; Yu, Li-ming; Hevesi, K.; Gensterblum, G.; Rudolf, P.; Pireaux, J.-J.; Thiry, P.A.; Caudano, R.; Lambin, Ph.; Lucas, A.A.

    1995-01-01

    The electronic transition and excitation properties of highly ordered C70 films have been studied by reflection electron-energy-loss spectroscopy (EELS) and x-ray photoemission spectroscopy (XPS) C 1s satellite structures. The EELS study revealed a total of 11 features in the energy-loss range 1–40