Excited-state density functional theory

International Nuclear Information System (INIS)

Harbola, Manoj K; Hemanadhan, M; Shamim, Md; Samal, P

2012-01-01

Starting with a brief introduction to excited-state density functional theory, we present our method of constructing modified local density approximated (MLDA) energy functionals for the excited states. We show that these functionals give accurate results for kinetic energy and exchange energy compared to the ground state LDA functionals. Further, with the inclusion of GGA correction, highly accurate total energies for excited states are obtained. We conclude with a brief discussion on the further direction of research that include the construction of correlation energy functional and exchange potential for excited states.

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

DEFF Research Database (Denmark)

Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.

2008-01-01

Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...

Vibrational excitation of D2 by low energy electrons

International Nuclear Information System (INIS)

Buckman, S.J.; Phelps, A.V.

1985-01-01

Excitation coefficients for the production of vibrationally exicted D 2 by low energy electrons have been determined from measurements of the intensity of infrared emission from mixtures of D 2 and small concentrations of CO 2 or CO. The measurements were made using the electron drift tube technique and covered electric field to gas density ratios (E/n) from (5 to 80) x 10 -21 V m 2 , corresponding to mean electron energies between 0.45 and 4.5 eV. The CO 2 and CO concentrations were chosen to allow efficient excitation transfer from the D 2 to the carbon containing molecule, but to minimize direct excitation of the CO 2 or CO. The measured infrared intensities were normalized to predicted values for N 2 --CO 2 and N 2 --CO mixtures at E/n where the efficiency of vibrational excitation is known to be very close to 100%. The experimental excitation coefficients are in satisfactory agreement with predictions based on electron--D 2 cross sections at mean electron energies below 1 eV, but are about 50% too high at mean energies above about 2 eV. Application of the technique to H 2 did not yield useful vibrational excitation coefficients. The effective coefficients in H 2 --CO 2 mixtures were a factor of about 3 times the predicted values. For our H 2 --CO mixtures the excitation of CO via excitation transfer from H 2 is small compared to direct electron excitation of CO molecules. Published experiments and theories on electron--H 2 and electron--D 2 collisions are reviewed to obtain the cross sections used in the predictions

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.

Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

Energy Technology Data Exchange (ETDEWEB)

Buecking, N

2007-11-05

In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

Sequential double excitations from linear-response time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Mosquera, Martín A.; Ratner, Mark A.; Schatz, George C., E-mail: g-schatz@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chen, Lin X. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)

2016-05-28

Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

Science.gov (United States)

Kowalczyk, Tim; Le, Khoa; Irle, Stephan

2016-01-12

We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.

Positive streamers in air of varying density : experiments on the scaling of the excitation density

NARCIS (Netherlands)

Dubrovin, D.; Nijdam, S.; Clevis, T.T.J.; Heijmans, L.C.J.; Ebert, U.; Yair, Y.; Price, C.

2015-01-01

Streamers are rapidly extending ionized finger-like structures that dominate the initial breakdown of large gas volumes in the presence of a sufficiently strong electric field. Their macroscopic parameters are described by simple scaling relations, where the densities of electrons and of excited

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)

Range-separated density-functional theory for molecular excitation energies

International Nuclear Information System (INIS)

Rebolini, E.

2014-01-01

Linear-response time-dependent density-functional theory (TDDFT) is nowadays a method of choice to compute molecular excitation energies. However, within the usual adiabatic semi-local approximations, it is not able to describe properly Rydberg, charge-transfer or multiple excitations. Range separation of the electronic interaction allows one to mix rigorously density-functional methods at short range and wave function or Green's function methods at long range. When applied to the exchange functional, it already corrects most of these deficiencies but multiple excitations remain absent as they need a frequency-dependent kernel. In this thesis, the effects of range separation are first assessed on the excitation energies of a partially-interacting system in an analytic and numerical study in order to provide guidelines for future developments of range-separated methods for excitation energy calculations. It is then applied on the exchange and correlation TDDFT kernels in a single-determinant approximation in which the long-range part of the correlation kernel vanishes. A long-range frequency-dependent second-order correlation kernel is then derived from the Bethe-Salpeter equation and added perturbatively to the range-separated TDDFT kernel in order to take into account the effects of double excitations. (author)

Electron-impact excitation of the potassium atom

International Nuclear Information System (INIS)

Phelps, J.O.; Solomon, J.E.; Korff, D.F.; Lin, C.C.; Lee, E.T.P.

1979-01-01

Absolute optical electron-impact excitation functions for 24 transitions of the sharp, principal, diffuse, and fundamental spectral series of potassium have been measured. The determination of the density of the potassium vapor in the collision chamber was made by measuring the degree of transmission, by the vapor, of potassium resonance radiation generated externally in a fluorescence cell. Direct excitation functions were determined for 14 states (5S, 6S, 7S, 8S, 4P, 5P, 6P, 7P, 3D, 5D, 6D, 5F, 6F, and 7F) with the aid of known radiative-transition probabilities. Theoretical calculations of these same 14 excitation functions, as well as 4D and 4F, were carried out by means of the Born approximation. The 4P, 5P, 5S, 3D, and 4D direct excitation functions at intermediate energies (10--25 eV) were also calculated by the method of multistate close coupling, neglecting projectile--target-electron exchange. The high-energy (above 100 eV) Born-approximation cross sections agree with the experimental results for 4P and for all S states, but are lower than experimental results, by 30--40%, for the D and F states. At intermediate energies the close-coupling excitation calculations agree well with the experimental excitation functions for 4P and 5P, but are significantly higher than experimental values for 5S and 3D. The discrepancies between the experimental and theoretical results are probably due to a combination of systematic experimental errors, errors in the available transition-probability values, and errors in the theoretical excitation functions introduced by the use of approximate excited-state wave functions (Hartree-Fock-Slater), by the neglect of projectile--target-electron exchange. The polarization of the 4P-4S and 3D-4P radiation produced by electron impact was measured, and the results were used to determine the direct excitation functions of the separate magnetic sublevels of the 4P state

Excitation density dependence of the photoluminescence from CdxHg1-xTe multiple quantum wells

International Nuclear Information System (INIS)

Tonheim, C R; Selvig, E; Nicolas, S; Breivik, M; Haakenaasen, R; Gunnaes, A E

2008-01-01

A study of the photoluminescence from a four-period Cd x Hg 1-x Te multiple quantum well structure at 11 K as a function of excitation density is presented. High-resolution X-ray diffraction and transmission electron microscopy revealed that the quantum well structure is of high quality. This was supported by the narrow photoluminescence peak originating in the ground state electron - heavy hole transition, with a full width at half maximum of only 7.4 meV for an excitation density of 1.3 W/cm 2 . When the excitation density was increased from 1.3 to 23.4 W/cm 2 , the peak position was shifted toward higher energy by 2.6 meV and the full width at half maximum increased from 7.4 to 10.9 meV

Vibrational and electronic excitation of hexatriacontane thin films by low energy electron impact

International Nuclear Information System (INIS)

Vilar, M.R.; Schott, M.; Pfluger, P.

1990-01-01

Thin polycrystalline films of hexatriacontane (HTC) were irradiated with low energy (E=0.5--15 eV) electrons, and off-specular backscattered electron spectra were measured. Below E∼7 eV, single and multiple vibrational excitations only are observed, which relax the electrons down to the bottom of the HTC conduction band. Due to the negative electron affinity of HTC, thermal electrons are emitted into vacuum. Structure in the backscattered electron current at kinetic energies about 1.5 and 4 eV are associated to conduction band density of states. Above E∼7 eV, the dominant losses correspond to electronic excitations, excitons, or above a threshold (energy of the electron inside the HTC film) at 9.2±0.1 eV, electron--hole pair generation. The latter process is very efficient and reaches a yield of the order of one ∼11 eV. Evidence for chemical reaction above E∼4 eV is observed

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

Science.gov (United States)

2016-06-03

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited -State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited -State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited -state

Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

International Nuclear Information System (INIS)

Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

2014-01-01

Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate

Direct conversion of graphite into diamond through electronic excited states

CERN Document Server

Nakayama, H

2003-01-01

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

Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

Science.gov (United States)

Nishimoto, Yoshio

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

Ab Initio Study of Electronic Excitation Effects on SrTiO₃

Energy Technology Data Exchange (ETDEWEB)

Zhao, Shijun [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Zhang, Yanwen [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States); Weber, William J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

2017-11-14

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO₃ (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronic excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.

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.

Local density approximation for exchange in excited-state density functional theory

OpenAIRE

Harbola, Manoj K.; Samal, Prasanjit

2004-01-01

Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.

Electron scattering by nuclei and transition charge densities

International Nuclear Information System (INIS)

Gul'karov, I.S.

1988-01-01

Transition charge densities for states of electric type, for nuclei with A≤40--50 as obtained from data on inelastic electron scattering, are studied. The formalism of electroexcitation of nuclei is considered, together with various models (macroscopic and microscopic) used to calculate form factors, transition charge densities, and the moments of these densities: B(Eλ) and R/sub λ/ . The macroscopic models are derived microscopically, and it is shown that the model-independent sum rules lead to the same transition densities as calculations based on various hydrodynamic models. The sum rules with and without allowance for the Skyrme exchange interaction are discussed. The results of the calculations are compared with the experimental form factors of electron scattering by nuclei from 12 C to 48 Ca with excitation in them of normal-parity states with I/sup π/ = 0 + , 1 - , 2 + , 3 - , 4 + , 5 - and T = 0. The model-independent transition charge densities for the weakly collectivized excitations differ strongly from the model-dependent densities. The influence of neutrons on the transition charge densities of the nuclear isotopes 16 /sup ,/ 18 O, 32 /sup ,/ 34 S, and 40 /sup ,/ 48 Ca is considered

Calculations on the vibrational level density in highly excited formaldehyde

International Nuclear Information System (INIS)

Rashev, Svetoslav; Moule, David C.

2003-01-01

The object of the present work is to develop a model that provides realistic estimates of the vibrational level density in polyatomic molecules in a given electronic state, at very high (chemically relevant) vibrational excitation energies. For S 0 formaldehyde (D 2 CO), acetylene, and a number of triatomics, the estimates using conventional spectroscopic formulas have yielded densities at the dissociation threshold, very much lower than the experimentally measured values. In the present work we have derived a general formula for the vibrational energy levels of a polyatomic molecule, which is a generalization of the conventional Dunham spectroscopic expansion. Calculations were performed on the vibrational level density in S 0 D 2 CO, H 2 C 2 , and NO 2 at excitation energies in the vicinity of the dissociation limit, using the newly derived formula. The results from the calculations are in reasonable agreement with the experimentally measured data

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

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.

Axial- and radial-resolved electron density and excitation temperature of aluminum plasma induced by nanosecond laser: Effect of the ambient gas composition and pressure

Directory of Open Access Journals (Sweden)

Mahmoud S. Dawood

2015-11-01

Full Text Available The spatial variation of the characteristics of an aluminum plasma induced by a pulsed nanosecond XeCl laser is studied in this paper. The electron density and the excitation temperature are deduced from time- and space- resolved Stark broadening of an ion line and from a Boltzmann diagram, respectively. The influence of the gas pressure (from vacuum up to atmospheric pressure and compositions (argon, nitrogen and helium on these characteristics is investigated. It is observed that the highest electron density occurs near the laser spot and decreases by moving away both from the target surface and from the plume center to its edge. The electron density increases with the gas pressure, the highest values being occurred at atmospheric pressure when the ambient gas has the highest mass, i.e. in argon. The excitation temperature is determined from the Boltzmann plot of line intensities of iron impurities present in the aluminum target. The highest temperature is observed close to the laser spot location for argon at atmospheric pressure. It decreases by moving away from the target surface in the axial direction. However, no significant variation of temperature occurs along the radial direction. The differences observed between the axial and radial direction are mainly due to the different plasma kinetics in both directions.

Electron excitation of alkali atoms

International Nuclear Information System (INIS)

Ormonde, S.

1979-02-01

The development and testing of a synthesized close-coupling effective model potential ten-channel electron-atom scattering code and some preliminary calculations of resonances in cross sections for the excitation of excited states of potassium by low energy electrons are described. The main results obtained are: identification of 1 S and 1 D structures in excitation cross sections below the 5 2 S threshold of neutral potassium; indications of additional structures - 1 P and 1 D between the 5 2 S and 5 2 D thresholds; and a suggested explanation of anomalously high interstate-electron impact excitation cross sections inferred from experiments on potassium-seeded plasmas. The effective potential model imbedded in the code can be used to simulate any atomic system that can be approximated by a single bound electron outside an ionic core. All that is needed is a set of effective potential parameters--experimental or theoretical. With minor modifications the code could be adapted to calculations of electron scattering by two-electron systems

Photoionization of furan from the ground and excited electronic states.

Science.gov (United States)

Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero

2016-02-28

Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of the computational methods currently employed for treating bound and continuum states in photoionization. For the ionization from the ground electronic state, we show that the Dyson orbital approach combined with an accurate solution of the continuum one particle wave functions in a multicenter B-spline basis, at the density functional theory (DFT) level, provides cross sections and asymmetry parameters in excellent agreement with experimental data. On the contrary, when the Dyson orbitals approach is combined with the Coulomb and orthogonalized Coulomb treatments of the continuum, the results are qualitatively different. In excited electronic states, three electronic structure methods, TDDFT, ADC(2), and CASSCF, have been used for the computation of the Dyson orbitals, while the continuum was treated at the B-spline/DFT level. We show that photoionization observables are sensitive probes of the nature of the excited states as well as of the quality of excited state wave functions. This paves the way for applications in more complex situations such as time resolved photoionization spectroscopy.

Ultrafast equilibration of excited electrons in dynamical simulations.

Science.gov (United States)

Lin, Zhibin; Allen, Roland E

2009-12-02

In our density-functional-based simulations of materials responding to femtosecond-scale laser pulses, we have observed a potentially useful phenomenon: the excited electrons automatically equilibrate to a Fermi-Dirac distribution within ∼100 fs, solely because of their coupling to the nuclear motion, even though the resulting electronic temperature is one to two orders of magnitude higher than the kinetic temperature defined by the nuclear motion. Microscopic simulations like these can then provide the separate electronic and kinetic temperatures, chemical potentials, pressures, and nonhydrostatic stresses as input for studies on larger lengths and timescales.

Rydberg energies using excited state density functional theory

International Nuclear Information System (INIS)

Cheng, C.-L.; Wu Qin; Van Voorhis, Troy

2008-01-01

We utilize excited state density functional theory (eDFT) to study Rydberg states in atoms. We show both analytically and numerically that semilocal functionals can give quite reasonable Rydberg energies from eDFT, even in cases where time dependent density functional theory (TDDFT) fails catastrophically. We trace these findings to the fact that in eDFT the Kohn-Sham potential for each state is computed using the appropriate excited state density. Unlike the ground state potential, which typically falls off exponentially, the sequence of excited state potentials has a component that falls off polynomially with distance, leading to a Rydberg-type series. We also address the rigorous basis of eDFT for these systems. Perdew and Levy have shown using the constrained search formalism that every stationary density corresponds, in principle, to an exact stationary state of the full many-body Hamiltonian. In the present context, this means that the excited state DFT solutions are rigorous as long as they deliver the minimum noninteracting kinetic energy for the given density. We use optimized effective potential techniques to show that, in some cases, the eDFT Rydberg solutions appear to deliver the minimum kinetic energy because the associated density is not pure state v-representable. We thus find that eDFT plays a complementary role to constrained DFT: The former works only if the excited state density is not the ground state of some potential while the latter applies only when the density is a ground state density.

Ultra-stretchable Interconnects for high-density stretchable electronics

NARCIS (Netherlands)

Shafqat, S.; Hoefnagels, J.P.M.; Savov, A.; Joshi, S.; Dekker, R.; Geers, M.G.D.

2017-01-01

The exciting field of stretchable electronics (SE) promises numerous novel applications, particularly in-body and medical diagnostics devices. However, future advanced SE miniature devices will require high-density, extremely stretchable interconnects with micron-scale footprints, which calls for

Electron-impact excitation of diatomic hydride cations II: OH+ and SH+

Science.gov (United States)

Hamilton, James R.; Faure, Alexandre; Tennyson, Jonathan

2018-05-01

R-matrix calculations combined with the adiabatic-nuclei-rotation and Coulomb-Born approximations are used to compute electron-impact rotational rate coefficients for two open-shell diatomic cations of astrophysical interest: the hydoxyl and sulphanyl ions, OH+ and SH+. Hyperfine resolved rate coefficients are deduced using the infinite-order-sudden approximation. The propensity rule ΔF = Δj = ΔN = ±1 is observed, as is expected for cations with a large dipole moment. A model for OH+ excitation in the Orion Bar photon-dominated region is presented which nicely reproduces Herschel observations for an electron fraction xe = 10-4 and an OH+ column density of 3 × 1013 cm-2. Electron-impact electronic excitation cross-sections and rate coefficients for the ions are also presented.

Quantification of entanglement entropies for doubly excited resonance states in two-electron atomic systems

International Nuclear Information System (INIS)

Ho, Yew Kam; Lin, Chien-Hao

2015-01-01

In this work, we study the quantum entanglement for doubly excited resonance states in two-electron atomic systems such as the H - and Ps - ions and the He atom by using highly correlated Hylleraas type functions The resonance states are determined by calculation of density of resonance states with the stabilization method. The spatial (electron-electron orbital) entanglement entropies (linear and von Neumann) for the low-lying doubly excited states are quantified using the Schmidt-Slater decomposition method. (paper)

Deriving the coronal hole electron temperature: electron density dependent ionization / recombination considerations

International Nuclear Information System (INIS)

Doyle, John Gerard; Perez-Suarez, David; Singh, Avninda; Chapman, Steven; Bryans, Paul; Summers, Hugh; Savin, Daniel Wolf

2010-01-01

Comparison of appropriate theoretically derived line ratios with observational data can yield estimates of a plasma's physical parameters, such as electron density or temperature. The usual practice in the calculation of the line ratio is the assumption of excitation by electrons/protons followed by radiative decay. Furthermore, it is normal to use the so-called coronal approximation, i.e. one only considers ionization and recombination to and from the ground-state. A more accurate treatment is to include ionization/recombination to and from metastable levels. Here, we apply this to two lines from adjacent ionization stages, Mg IX 368 A and Mg X 625 A, which has been shown to be a very useful temperature diagnostic. At densities typical of coronal hole conditions, the difference between the electron temperature derived assuming the zero density limit compared with the electron density dependent ionization/recombination is small. This, however, is not the case for flares where the electron density is orders of magnitude larger. The derived temperature for the coronal hole at solar maximum is around 1.04 MK compared to just below 0.82 MK at solar minimum.

Electron excitation relaxation in wide-gap single crystal insulators under swift heavy-ion irradiation

International Nuclear Information System (INIS)

Yavlinskii, Yu.N.

2000-01-01

A heavy, multicharged ion moving in a solid interacts with nuclei and electrons of the matter atoms. If the projectile velocity exceeds the typical orbital velocity of the target electrons, the main process is excitation of the electronic subsystem, i.e., excitation and ionization of bound electrons. Initially, relaxation of the electron excitations results from electronic processes alone, and energy transfer from electrons to lattice happens later. Since free charge carriers are absent in insulators before irradiation, the motion of the excited electrons is possible only together with holes. Due to inner pressure of the electron-hole plasma the expansion takes place. The velocity of the expansion is determined by the heat velocity of electron-hole pairs. As the excitation region expands, the density of the electron-hole pairs decreases, the average distance between pairs increases, and excitons are produced. The expansion can be terminated in the time t≅10 -13 s, when, due to the electron-phonon interaction, self-trapped holes (and excitons) are formed. The annihilation of the trapped excitons gives rise to Frenkel defects. The set of equations comprising the continuity equation, the Euler equation and energy conservation is considered. The analytic dependence on time of the electron temperature and the radius of the excitation region is derived. The observation of projectile traces in a target is discussed in the single projectile regime

Electron-beam-excited gas laser research

International Nuclear Information System (INIS)

Johnson, A.W.; Gerardo, J.B.; Patterson, E.L.; Gerber, R.A.; Rice, J.K.; Bingham, F.W.

1975-01-01

Net energy gain in laser fusion places requirements on the laser that are not realized by any existing laser. Utilization of relativistic electron beams (REB's), a relatively new source for the excitation of gas laser media, may lead to new lasers that could satisfy these requirements. Already REB's have been utilized to excite gas laser media and produce gas lasers that have not been produced as successfully any other way. Electron-beam-excitation has produced electronic-transition dimer lasers that have not yet been produced by any other excitation scheme (for example, Xe 2 / sup *(1)/, Kr:O(2 1 S)/sup 2/, KrF/sup *(3)/). In addition, REB's have initiated chemical reactions to produce HF laser radiation with unique and promising results. Relativistic-electron-beam gas-laser research is continuing to lead to new lasers with unique properties. Results of work carried out at Sandia Laboratories in this pioneering effort of electron-beam-excited-gas lasers are reviewed. (U.S.)

Excitation density dependence of the photoluminescence from Cd{sub x}Hg{sub 1-x}Te multiple quantum wells

Energy Technology Data Exchange (ETDEWEB)

Tonheim, C R; Selvig, E; Nicolas, S; Breivik, M; Haakenaasen, R [Norwegian Defence Research Establishment, PO Box 25, N-2027 Kjeller (Norway); Gunnaes, A E [Department of Physics, University of Oslo, Boks 1048 Blindern, N-0316 Oslo (Norway)], E-mail: celin.tonheim@ffi.no

2008-03-15

A study of the photoluminescence from a four-period Cd{sub x}Hg{sub 1-x}Te multiple quantum well structure at 11 K as a function of excitation density is presented. High-resolution X-ray diffraction and transmission electron microscopy revealed that the quantum well structure is of high quality. This was supported by the narrow photoluminescence peak originating in the ground state electron - heavy hole transition, with a full width at half maximum of only 7.4 meV for an excitation density of 1.3 W/cm{sup 2}. When the excitation density was increased from 1.3 to 23.4 W/cm{sup 2}, the peak position was shifted toward higher energy by 2.6 meV and the full width at half maximum increased from 7.4 to 10.9 meV.

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.

Statistical density of nuclear excited states

Directory of Open Access Journals (Sweden)

V. M. Kolomietz

2015-10-01

Full Text Available A semi-classical approximation is applied to the calculations of single-particle and statistical level densities in excited nuclei. Landau's conception of quasi-particles with the nucleon effective mass m* < m is used. The approach provides the correct description of the continuum contribution to the level density for realistic finite-depth potentials. It is shown that the continuum states does not affect significantly the thermodynamic calculations for sufficiently small temperatures T ≤ 1 MeV but reduce strongly the results for the excitation energy at high temperatures. By use of standard Woods - Saxon potential and nucleon effective mass m* = 0.7m the A-dependency of the statistical level density parameter K was evaluated in a good qualitative agreement with experimental data.

Study of single-electron excitations by electron microscopy

International Nuclear Information System (INIS)

Craven, A.J.; Gibson, J.M.; Howie, A.; Spalding, D.R.

1978-01-01

The inelastic scattering of fast electrons by the excitation of L-shell electrons at a stacking fault in silicon has been studied with a scanning transmission electron microscope. It was found that the bright-field stacking fault contrast is preserved in the filtered L-shell-loss signal at 100 eV. This result is discussed in terms of the delocalization of the excitation mechanism. It is concluded that localization effects will typically become significant only for energy transfers greater than 1 keV from a fast electron of energy 80 keV. (author)

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

First-principles calculations of heat capacities of ultrafast laser-excited electrons in metals

International Nuclear Information System (INIS)

Bévillon, E.; Colombier, J.P.; Recoules, V.; Stoian, R.

2015-01-01

Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic properties, including one essential for energy deposition; the electronic heat capacity. Using density functional calculations performed at finite electronic temperatures, the electronic heat capacities dependent on electronic temperatures are obtained for a series of metals, including free electron like, transition and noble metals. The effect of exchange and correlation functionals and the presence of semicore electrons on electronic heat capacities are first evaluated and found to be negligible in most cases. Then, we tested the validity of the free electron approaches, varying the number of free electrons per atom. This shows that only simple metals can be correctly fitted with these approaches. For transition metals, the presence of localized d electrons produces a strong deviation toward high energies of the electronic heat capacities, implying that more energy is needed to thermally excite them, compared to free sp electrons. This is attributed to collective excitation effects strengthened by a change of the electronic screening at high temperature

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

International Nuclear Information System (INIS)

Deyne, Andy Van Yperen-De; Pauwels, Ewald; Ghysels, An; Waroquier, Michel; Van Speybroeck, Veronique; Hemelsoet, Karen; De Meyer, Thierry; De Clerck, Karen

2014-01-01

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

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)

Excited electronic states of MnO{sub 4}{sup −}: Challenges for wavefunction and density functional response theories

Energy Technology Data Exchange (ETDEWEB)

Almeida, Nuno M.S.; McKinlay, Russell G.; Paterson, Martin J., E-mail: m.j.paterson@hw.ac.uk

2015-01-13

Highlights: • Linear response coupled cluster hierarchy CCS, CC2, CCSD, CC3 applied to lowest excited states of MnO{sub 4}{sup −}. • Unphysical results obtained for approximate CCn methods. • Failure traced to very large singles amplitudes. • HF and RASSCF calculations on ground state show strong correlations give very poor HF single particle picture. • TD-CAM-B3LYP describes LMCT states with reasonable accuracy. - Abstract: The lowest excited electronic states of the permanganate ion MnO{sub 4}{sup −} are calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory. It is shown that while full linear response coupled cluster with singles and doubles (or higher) performs well, that permanganate represents a stern test for approximate coupled cluster response models, and that problems can be traced to very large orbital relaxation effects. TD-DFT is reasonably robust although errors around 0.6 eV are still observed. In order to further investigate the strong correlations prevalent in the electronic ground state large-scale RASSCF calculations were also performed. Again very large orbital relaxation in the correlated wavefunction is observed. Although the system can qualitatively be described by a single configuration, multi-reference diagnostic values show that care must be taken in this and similar metal complexes.

Cross sections for the vibrational excitation of the H2 X 1Σ+g(v) levels generated by electron collisional excitation of the higher singlet states

International Nuclear Information System (INIS)

Hiskes, J.R.

1991-01-01

The excitation cross sections, σ(v,v double-prime), for an H 2 molecule initially in any one of the 15 vibrational levels, v belonging to the ground electronic state and excited to a final vibrational level, v double-prime are evaluated for direct excitations via all members of the excited electronic singlet spectrum. Account is taken of predissociation, autoionization, and radiative decay of the excited electronic spectrum that leads to a final population distribution for the ground electronic state, X 1 Σ + g (v double-prime). For v=0, account is taken explicitly of transitions via the B, C, B', and D electronic states in evaluating the cross sections. The additional contribution of excitations via all Rydberg states lying above the D state enhances these cross sections by approximately 10%. For v>0, cross sections are evaluated taking explicit account of transitions through the B and C states; higher singlet excitations enhance these values by 25%. The choice of the reference total cross sections remains a subjective one, causing the values calculated here to have a possible uncertainty of +20% -30% . For excitations occurring within a hydrogen discharge, collisional excitation-ionization events among the intermediate singlet states will effectively quench the v, v double-prime excitation process for discharge densities in excess of the range 10 15 --10 16 electrons/cm -3

Electron impact excitation of fine-structure levels of neon-like titanium (Ti XIII)

International Nuclear Information System (INIS)

Gupta, G.P.; Deb, N.C.; Msezane, A.Z.

1999-01-01

The authors present results of a Breit-Pauli R-matrix calculation for the electron impact excitation of neon-like titanium, in which the 27 lowest fine-structure target levels arising out of the 4 lowest configurations 2s 2 2p 6 , 2s 2 2p 5 3s, 2s 2 2p 5 3p, and 2s 2 2p 5 3d are included. These target levels are represented by configuration interaction wave functions using the 1s, 2s, 2p, 3s, 3p, and 3d basic orbitals. The relativistic effects are included in the Breit-Pauli approximation via one-body mass correction, Darwin, and spin-orbit interaction terms in the scattering equations. For many transitions, complex resonance structures are found in the excitation cross sections. The excitation cross sections are integrated over a Maxwellian distribution of electron energies to give electron excitation rate coefficients over a wide temperature range from 150 to 600 eV. The relative populations for different electron densities and temperatures are also presented

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)

On the acceleration of charged particles by strong longitudinal plasma wake fields excited by electron bunches

International Nuclear Information System (INIS)

Amatuni, A.Ts.; Elbakyan, S.S.; Sekhpossyan, E.V.

1985-01-01

The possibility of the use of longitudinal field excited in a plasma by electron bunches to accelerate charged particles is investigated. It is shown that the highets value of accelerating fields proportional to the square root of factor of electrons in the bunch is achieved in the case when bunch particle density approaches a limit equal to the half of the the plasma electron equilibrium density

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)

Selective Coherent Excitation of Charged Density Waves

NARCIS (Netherlands)

Tsvetkov, A.A.; Sagar, D.M.; Loosdrecht, P.H.M. van; Marel, D. van der

2003-01-01

Real time femtosecond pump-probe spectroscopy is used to study collective and single particle excitations in the charge density wave state of the quasi-1D metal, blue bronze. Along with the previously observed collective amplitudon excitation, the spectra show several additional coherent features.

Some features of excited states density matrix calculation and their pairing relations in conjugated systems

International Nuclear Information System (INIS)

Giambiagi, M.S. de; Giambiagi, M.

1982-01-01

Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding 'thawn' molecular orbitals (MO) are discussed. Special attention is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemical implications. The U(2) and U(3) algebras are applied respectively to the 4-electron and 6-electron cases: a natural separation of excited states in different cases follows. A simple approach to the convergence problem for excited states is given. The complementarity relations, an alternative formulation of the pairing theorem valid for heteromolecules and non-alternant systems, allow some fruitful experimental applications. Together with the extended pairing relations shown here, they may help to rationalize general trends. (Author) [pt

Excitation of the 4.3-μm bands of CO2 by low-energy electrons

International Nuclear Information System (INIS)

Bulos, R.R.; Phelps, A.V.

1976-01-01

Rate coefficients for the excitation of the 4.3-μm bands of CO 2 by low-energy electrons in CO 2 have been measured using a drift-tube technique. The CO 2 density [(1.5 to 7) x 10 17 molecules/cm 3 ] was chosen to maximize the radiation reaching the detector. Line-by-line transmission calculations were used to take into account the absorption of 4.3-μm radiation. A small fraction of the approximately 10 -8 W of the 4.3-μm radiation produced by the approximately 10 -7 -A electron current was incident on an InSb photovoltaic detector. The detector calibration and absorption calculations were checked by measuring the readily calculated excitation coefficients for vibrational excitation of N 2 containing a small concentration of CO 2 . For pure CO 2 the number of molecules capable of emitting 4.3-μm radiation produced per cm of electron drift and per CO 2 molecule varied from 10 -17 cm -2 at E/N = 6 x 10 -17 V cm 2 to 5.4 x 10 -16 cm -2 at E/N = 4 x 10 -16 V cm 2 . Here E is the electric field and N is total gas density. The excitation coefficients at lower E/N are much larger than estimated previously. A set of vibrational excitation cross sections is obtained for CO 2 which is consistent with the excitation coefficient data and with most of the published electron-beam data

Electron impact excitation and ionization of laser-excited sodium atoms Na*(7d)

International Nuclear Information System (INIS)

Nienhaus, J.; Dorn, A.; Mehlhorn, W.; Zatsarinny, O.I.

1997-01-01

We have investigated the ejected-electron spectrum following impact excitation and ionization of laser-excited Na * (nl) atoms by 1.5 keV electrons. By means of two-laser excitation 3s → 3p 3/2 → 7d and subsequent cascading transitions about 8% (4%) of the target atoms were in excited states with n > 3 (7d). The experimental ejected-electron spectrum due to the decay of Auger and autoionization states of laser-excited atoms Na * (nl) with n = 4-7 has been fully interpreted by comprehensive calculations of the energies, cross sections and decay probabilities of the corresponding states. The various processes contributing to the ejected-electron spectrum are with decreasing magnitude: 2s ionization leading to 2s2p 6 nl Auger states, 2p → 3s excitation leading to 2p 5 3s( 1 P)nl autoionization states and 2s → 3l' excitation leading to 2s2p 6 3l'( 1 L)nl autoionization states. (Author)

Inelastic electron and light scattering from the elementary electronic excitations in quantum wells: Zero magnetic field

Directory of Open Access Journals (Sweden)

Manvir S. Kushwaha

2012-09-01

Full Text Available The most fundamental approach to an understanding of electronic, optical, and transport phenomena which the condensed matter physics (of conventional as well as nonconventional systems offers is generally founded on two experiments: the inelastic electron scattering and the inelastic light scattering. This work embarks on providing a systematic framework for the theory of inelastic electron scattering and of inelastic light scattering from the electronic excitations in GaAs/Ga1−xAlxAs quantum wells. To this end, we start with the Kubo's correlation function to derive the generalized nonlocal, dynamic dielectric function, and the inverse dielectric function within the framework of Bohm-Pines’ random-phase approximation. This is followed by a thorough development of the theory of inelastic electron scattering and of inelastic light scattering. The methodological part is then subjected to the analytical diagnoses which allow us to sense the subtlety of the analytical results and the importance of their applications. The general analytical results, which know no bounds regarding, e.g., the subband occupancy, are then specified so as to make them applicable to practicality. After trying and testing the eigenfunctions, we compute the density of states, the Fermi energy, the full excitation spectrum made up of intrasubband and intersubband – single-particle and collective (plasmon – excitations, the loss functions for all the principal geometries envisioned for the inelastic electron scattering, and the Raman intensity, which provides a measure of the real transitions induced by the (laser probe, for the inelastic light scattering. It is found that the dominant contribution to both the loss peaks and the Raman peaks comes from the collective (plasmon excitations. As to the single-particle peaks, the analysis indicates a long-lasting lack of quantitative comparison between theory and experiments. It is inferred that the inelastic electron

Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model

Directory of Open Access Journals (Sweden)

Peng Xu

2018-04-01

Full Text Available The understanding of the excited-state properties of electron donors, acceptors and their interfaces in organic optoelectronic devices is a fundamental issue for their performance optimization. In order to obtain a balanced description of the different excitation types for electron-donor-acceptor systems, including the singlet charge transfer (CT, local excitations, and triplet excited states, several ab initio and density functional theory (DFT methods for excited-state calculations were evaluated based upon the selected model system of benzene-tetracyanoethylene (B-TCNE complexes. On the basis of benchmark calculations of the equation-of-motion coupled-cluster with single and double excitations method, the arithmetic mean of the absolute errors and standard errors of the electronic excitation energies for the different computational methods suggest that the M11 functional in DFT is superior to the other tested DFT functionals, and time-dependent DFT (TDDFT with the Tamm–Dancoff approximation improves the accuracy of the calculated excitation energies relative to that of the full TDDFT. The performance of the M11 functional underlines the importance of kinetic energy density, spin-density gradient, and range separation in the development of novel DFT functionals. According to the TDDFT results, the performances of the different TDDFT methods on the CT properties of the B-TCNE complexes were also analyzed.

Reduction effect of neutral density on the excitation of turbulent drift waves in a linear magnetized plasma with flow

International Nuclear Information System (INIS)

Saitou, Y.; Yonesu, A.; Shinohara, S.; Ignatenko, M. V.; Kasuya, N.; Kawaguchi, M.; Terasaka, K.; Nishijima, T.; Nagashima, Y.; Kawai, Y.; Yagi, M.; Itoh, S.-I.; Azumi, M.; Itoh, K.

2007-01-01

The importance of reducing the neutral density to reach strong drift wave turbulence is clarified from the results of the extended magnetohydrodynamics and Monte Carlo simulations in a linear magnetized plasma. An upper bound of the neutral density relating to the ion-neutral collision frequency for the excitation of drift wave instability is shown, and the necessary flow velocity to excite this instability is also estimated from the neutral distributions. Measurements of the Mach number and the electron density distributions using Mach probe in the large mirror device (LMD) of Kyushu University [S. Shinohara et al., Plasma Phys. Control. Fusion 37, 1015 (1995)] are reported as well. The obtained results show a controllability of the neutral density and provide the basis for neutral density reduction and a possibility to excite strong drift wave turbulence in the LMD

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-08-21

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

Impulse approximation treatment of electron-electron excitation and ionization in energetic ion-atom collisions

International Nuclear Information System (INIS)

Zouros, T.J.M.; Lee, D.H.; Sanders, J.M.; Richard, P.

1993-01-01

The effect of electron-electron interactions between projectile and target electrons observed in recent measurements of projectile K-shell excitation and ionization using 0 projectile Auger electron spectroscopy are analysed within the framework of the impulse approximation (IA). The IA formulation is seen to give a good account of the threshold behavior of both ionization and excitation, while providing a remarkably simple intuitive picture of such electron-electron interactions in ion-atom collisions in general. Thus, the applicability of the IA treatment is extended to cover most known processes involving such interactions including resonance transfer excitation, binary encounter electron production, electron-electron excitation and ionization. (orig.)

Wave excitation in electron beam experiment on Japanese satellite JIKIKEN (EXOS-B)

International Nuclear Information System (INIS)

Kawashima, N.

1982-01-01

This chapter reports on a beam-plasma interaction experiment conducted in the magnetosphere by emitting an electron beam (100-200 eV, 0.25-1.0 mA) from the JIKIKEN satellite. Topics considered include instrumentation, wave excitation, and the charging of the satellite. Various types of wave emission are detected by low frequency and high frequency wave detectors. Waves near upper-hybrid frequency and at electron cyclotron frequency are detected in a low L-value region, which will be useful diagnostic means for plasma density and magnetic field. Vehicle charging up to the beam energy is observed outside the plasmapause. The main objectives of the Controlled Beam Experiment (CBE) are to control the satellite potential by an electron beam emission, and to study the wave excitation (linear and non-linear wave phenomena due to the beam-plasma interaction). It is concluded that waves excited in the beamplasma interaction are strongly dependent on plasma and other parameters in the magnetosphere so that it will provide important knowledge of the magnetosphere plasma processes

Electron density profile in multilayer systems

International Nuclear Information System (INIS)

Toekesi, K.

2004-01-01

Complete text of publication follows. Electron energy loss spectroscopy (EELS) has been used extensively to study the multilayer systems, where the thickness of layers are in the nanometer range. These studies has received considerable attention because of its technological interest, for example in the nanotechnology. On the most fundamental level, its importance is derived from the basic physics that is involved. One key quantities of interest is the response of a many-body system to an external perturbation: How act and how modify the interface between the solid-solid or solid-vacuum the excitations in the solid and in the vicinity of the interfaces. In this work, as a starting point of such investigations we calculated the electron density profile for multilayer systems. Our approach employs the time-dependent density functional theory (TDDFT), that is, the solution of a time-dependent Schroedinger equation in which the potential and forces are determined selfconsistently from the dynamics governed by the Schroedinger equation. We treat the problem in TDDFT at the level of the local-density approximation (LDA). Later, the comparison of experimentally obtained loss functions and the theory, based on our TDDFT calculations can provide deeper understanding of surface physics. We performed the calculations for half-infinite samples characterized by r s =1.642 and r s =1.997. We also performed the calculations for double layer systems. The substrate was characterized by r s =1.997 and the coverage by r s =1.642. Fig. 1. shows the obtained electron density profile in LDA approximation. Because of the sharp cutoff of electronic wave vectors at the Fermi surface, the densities in the interior exhibit slowly decaying Friedel oscillations. To highlight the Friedel oscillation we enlarged the electron density profile in Fig. 1a. and Fig. 1b. The work was supported by the Hungarian Scientific Research Found: OTKA No. T038016, the grant 'Bolyai' from the Hungarian Academy of

Dissociative Excitation of Thymine by Electron Impact

Science.gov (United States)

McConkey, William; Tiessen, Collin; Hein, Jeffrey; Trocchi, Joshuah; Kedzierski, Wladek

2014-05-01

A crossed electron-gas beam system coupled to a VUV spectrometer has been used to investigate the dissociation of thymine (C5H6N2O2) into excited atomic fragments in the electron-impact energy range from threshold to 375 eV. A special stainless steel oven is used to vaporize the thymine and form it into a beam where it is intersected by a magnetically collimated electron beam, typical current 50 μA. The main features in the spectrum are the H Lyman series lines. The probability of extracting excited C or N atoms from the ring is shown to be very small. In addition to spectral data, excitation probability curves as a function of electron energy will be presented for the main emission features. Possible dissociation channels and excitation mechanisms in the parent molecule will be discussed. The authors thank NSERC (Canada) for financial support.

Quenching reactions of electronically excited atoms

International Nuclear Information System (INIS)

Setser, D.W.

2001-01-01

The two-body, thermal quenching reactions of electronically excited atoms are reviewed using excited states of Ar, Kr, and Xe atoms as examples. State-specific interstate relaxation and excitation-transfer reactions with atomic colliders are discussed first. These results then are used to discuss quenching reactions of excited-state atoms with diatomic and polyatomic molecules, the latter have large cross sections, and the reactions can proceed by excitation transfer and by reactive quenching. Excited states of molecules are not considered; however, a table of quenching rate constants is given for six excited-state molecules in an appendix

Electronic excitations in fast ion-solid collisions

International Nuclear Information System (INIS)

Burgdoerfer, J.

1990-01-01

We review recent developments in the study of electronic excitation of projectiles in fast ion-solid collisions. Our focus will be primarily on theory but experimental advances will also be discussed. Topics include the evidence for velocity-dependent thresholds for the existence of bound states, wake-field effects on excited states, the electronic excitation of channeled projectiles, transport phenomena, and the interaction of highly charged ions with surfaces. 44 refs., 14 figs

Nuclear fission fragment excitation of electronic transition laser media

International Nuclear Information System (INIS)

Lorents, D.C.; McCusker, M.V.; Rhodes, C.K.

1976-01-01

The properties of high energy electronic transition lasers excited by fission fragments are expanded. Specific characteristics of the media including density, excitation rates, wavelength, kinetics, fissile material, scale size, and medium uniformity are assessed. The use of epithermal neutrons, homogeneously mixed fissile material, and special high cross section nuclear isotopes to optimize coupling of the energy to the medium are shown to be important considerations maximizing the scale size, energy deposition, and medium uniformity. A performance limit point of approximately 1000 J/l in approximately 100 μs pulses is established for a large class of systems operating in the near ultraviolet and visible spectral regions. It is demonstrated that e-beam excitation can be used to simulate nuclear pumping conditions to facilitate the search for candidate media. Experimental data for the kinetics of a XeF* laser operating in Ar/Xe/F 2 /UF 6 mixtures are given. These reactor-pumped systems are suitable for scaling to volumes on the order of (meters) 3

Electric dipole excitation of {sup 208}Pb by polarized electron impact

Energy Technology Data Exchange (ETDEWEB)

Jakubassa-Amundsen, D.H. [University of Munich, Mathematics Institute, Munich (Germany); Ponomarev, V.Yu. [Technische Universitaet Darmstadt, Institut fuer Kernphysik, Darmstadt (Germany)

2016-03-15

The cross sections and spin asymmetries for the excitation of 1{sup -} states in {sup 208}Pb by transversely polarized electrons with collision energy of 30-180MeV have been examined within the DWBA scattering formalism. As examples, we have considered a low-lying 1{sup -} state and also states belonging to the pygmy dipole and giant dipole resonances. The structure of these states and their corresponding transition charge and current densities have been taken from an RPA calculation within the quasiparticle phonon model. The complex-plane rotation method has been applied to achieve the convergence of the radial DWBA integrals for backward scattering. We have studied the behaviour of the cross sections and spin asymmetries as a function of electron energy and scattering angle. The role of the longitudinal and transversal contributions to the excitation has been thoroughly studied. We conclude that the spin asymmetry S, related to unpolarized outgoing electrons, is mostly well below 1% even at the backward scattering angles and its measurement provides a challenge for future experiments with polarized electrons. (orig.)

Mechanisms of the electron density depletion in the SAR arc region

Directory of Open Access Journals (Sweden)

A. V. Pavlov

1996-02-01

Full Text Available This study compares the measurements of electron density and temperature and the integral airglow intensity at 630 nm in the SAR arc region and slightly south of this (obtained by the Isis 2 spacecraft during the 18 December 1971 magnetic storm, with the model results obtained using the time dependent one-dimensional mathematical model of the Earth\\'s ionosphere and plasmasphere. The explicit expression in the third Enskog approximation for the electron thermal conductivity coefficient in the multicomponent mixture of ionized gases and a simplified calculation method for this coefficient presents an opportunity to calculate more exactly the electron temperature and density and 630 nm emission within SAR arc region are used in the model. Collisions between N2 and hot thermal electrons in the SAR arc region produce vibrationally excited nitrogen molecules. It appears that the loss rate of O+(4S due to reactions with the vibrationally excited nitrogen is enough to explain electron density depression by a factor of two at F-region heights and the topside ionosphere density variations within the SAR arc if the erosion of plasma within geomagnetic field tubes, during the main phase of the geomagnetic storm and subsequent filling of geomagnetic tubes during the recovery phase, are considered. To explain the disagreement by a factor 1.5 between the observed and modeled SAR arc electron densities an additional plasma drift velocity ~–30 m s–1 in the ion continuity equations is needed during the recovery phase. This additional plasma drift velocity is likely caused by the transition from convecting to corotating flux tubes on the equatorward wall of the trough. The electron densities and temperatures and 630 nm integral intensity at the SAR arc and slightly south of this region as measured for the 18 December 1971 magnetic storm were correctly described by the model without perpendicular electric fields. Within this model framework the effect of the

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.

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

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.

Teaching Chemistry with Electron Density Models

Science.gov (United States)

Shusterman, Gwendolyn P.; Shusterman, Alan J.

1997-07-01

Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

Electron transfer by excited benzoquinone anions: slow rates for two-electron transitions.

Science.gov (United States)

Zamadar, Matibur; Cook, Andrew R; Lewandowska-Andralojc, Anna; Holroyd, Richard; Jiang, Yan; Bikalis, Jin; Miller, John R

2013-09-05

Electron transfer (ET) rate constants from the lowest excited state of the radical anion of benzoquinone, BQ(-•)*, were measured in THF solution. Rate constants for bimolecular electron transfer reactions typically reach the diffusion-controlled limit when the free-energy change, ΔG°, reaches -0.3 eV. The rate constants for ET from BQ(-•)* are one-to-two decades smaller at this energy and do not reach the diffusion-controlled limit until -ΔG° is 1.5-2.0 eV. The rates are so slow probably because a second electron must also undergo a transition to make use of the energy of the excited state. Similarly, ET, from solvated electrons to neutral BQ to form the lowest excited state, is slow, while fast ET is observed at a higher excited state, which can be populated in a transition involving only one electron. A simple picture based on perturbation theory can roughly account for the control of electron transfer by the need for transition of a second electron. The picture also explains how extra driving force (-ΔG°) can restore fast rates of electron transfer.

Electron-phonon contribution to the phonon and excited electron (hole) linewidths in bulk Pd

International Nuclear Information System (INIS)

Sklyadneva, I Yu; Leonardo, A; Echenique, P M; Eremeev, S V; Chulkov, E V

2006-01-01

We present an ab initio study of the electron-phonon (e-ph) coupling and its contribution to the phonon linewidths and to the lifetime broadening of excited electron and hole states in bulk Pd. The calculations, based on density-functional theory, were carried out using a linear-response approach in the plane-wave pseudopotential representation. The obtained results for the Eliashberg spectral function α 2 F(ω), e-ph coupling constant λ, and the contribution to the lifetime broadening, Γ e-ph , show strong dependence on both the energy and momentum of an electron (hole) state. The calculation of phonon linewidths gives, in agreement with experimental observations, an anomalously large broadening for the transverse phonon mode T 1 in the Σ direction. In addition, this mode is found to contribute most strongly to the electron-phonon scattering processes on the Fermi surface

Calculation of nuclear excitation in an electron transition

Energy Technology Data Exchange (ETDEWEB)

Pisk, K. (Institut Rudjer Boskovic, Zagreb (Yugoslavia)); Kaliman, Z. (Rijeka Univ. (Yugoslavia). Faculty of Pedagogics); Logan, B.A. (Ottawa Univ., ON (Canada). Ottawa-Carleton Centre for Physics)

1989-11-06

We have made a theoretical investigation of nuclear excitation during an electron transition (NEET). Our approach allows us to express the NEET probabilities in terms of the excited nuclear level width, the energy difference between the nuclear and electron transition, the Coulomb interaction between the initial electron states, and the electron level width. A comparison is made with the available experimental results. (orig.).

Electronically excited negative ion resonant states in chloroethylenes

Energy Technology Data Exchange (ETDEWEB)

Khvostenko, O.G., E-mail: khv@mail.ru; Lukin, V.G.; Tuimedov, G.M.; Khatymova, L.Z.; Kinzyabulatov, R.R.; Tseplin, E.E.

2015-02-15

Highlights: • Several novel dissociative negative ion channels were revealed in chloroethylenes. • The electronically excited resonant states were recorded in all chloroethylenes under study. • The states were assigned to the inter-shell types, but not to the core-excited Feshbach one. - Abstract: The negative ion mass spectra of the resonant electron capture by molecules of 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans, trichloroethylene and tetrachloroethylene have been recorded in the 0–12 eV range of the captured electron energy using static magnetic sector mass spectrometer modified for operation in the resonant electron capture regime. As a result, several novel low-intensive dissociation channels were revealed in the compounds under study. Additionally, the negative ion resonant states were recorded at approximately 3–12 eV, mostly for the first time. These resonant states were assigned to the electronically excited resonances of the inter-shell type by comparing their energies with those of the parent neutral molecules triplet and singlet electronically excited states known from the energy-loss spectra obtained by previous studies.

Mechanisms of the electron density depletion in the SAR arc region

Directory of Open Access Journals (Sweden)

A. V. Pavlov

Full Text Available This study compares the measurements of electron density and temperature and the integral airglow intensity at 630 nm in the SAR arc region and slightly south of this (obtained by the Isis 2 spacecraft during the 18 December 1971 magnetic storm, with the model results obtained using the time dependent one-dimensional mathematical model of the Earth's ionosphere and plasmasphere. The explicit expression in the third Enskog approximation for the electron thermal conductivity coefficient in the multicomponent mixture of ionized gases and a simplified calculation method for this coefficient presents an opportunity to calculate more exactly the electron temperature and density and 630 nm emission within SAR arc region are used in the model. Collisions between N₂ and hot thermal electrons in the SAR arc region produce vibrationally excited nitrogen molecules. It appears that the loss rate of O⁺(⁴S due to reactions with the vibrationally excited nitrogen is enough to explain electron density depression by a factor of two at F-region heights and the topside ionosphere density variations within the SAR arc if the erosion of plasma within geomagnetic field tubes, during the main phase of the geomagnetic storm and subsequent filling of geomagnetic tubes during the recovery phase, are considered. To explain the disagreement by a factor 1.5 between the observed and modeled SAR arc electron densities an additional plasma drift velocity ~–30 m s^–1 in the ion continuity equations is needed during the recovery phase. This additional plasma drift velocity is likely caused by the transition from convecting to corotating flux tubes on the equatorward wall of the trough. The electron densities and temperatures and 630 nm integral intensity at the SAR arc and slightly south of this region as measured for the 18 December 1971 magnetic storm were correctly described by the model without perpendicular electric fields

Multiply excited molecules produced by photon and electron interactions

International Nuclear Information System (INIS)

Odagiri, T.; Kouchi, N.

2006-01-01

The photon and electron interactions with molecules resulting in the formation of multiply excited molecules and the subsequent decay are subjects of great interest because the independent electron model and Born-Oppenheimer approximation are much less reliable for the multiply excited states of molecules than for the ground and lower excited electronic states. We have three methods to observe and investigate multiply excited molecules: 1) Measurements of the cross sections for the emission of fluorescence emitted by neutral fragments in the photoexcitation of molecules as a function of incident photon energy [1-3], 2) Measurements of the electron energy-loss spectra tagged with the fluorescence photons emitted by neutral fragments [4], 3) Measurements of the cross sections for generating a pair of photons in absorption of a single photon by a molecule as a function of incident photon energy [5-7]. Multiply excited states degenerate with ionization continua, which make a large contribution in the cross section curve involving ionization processes. The key point of our methods is hence that we measure cross sections free from ionization. The feature of multiply excited states is noticeable in such a cross section curve. Recently we have measured: i) the cross sections for the emission of the Lyman- fluorescence in the photoexcitation of CH 4 as a function of incident photon energy in the range 18-51 eV, ii) the electron energy-loss spectrum of CH 4 tagged with the Lyman-photons at 80 eV incident electron energy and 10 electron scattering angle in the range of the energy loss 20-45 eV, in order to understand the formation and decay of the doubly excited methane in photon and electron interactions. [8] The results are summarized in this paper and the simultaneous excitation of two electrons by electron interaction is compared with that by photon interaction in terms of the oscillator strength. (authors)

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

Science.gov (United States)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-06-01

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.

Electrostatic lower hybrid waves excited by electromagnetic whistler mode waves scattering from planar magnetic-field-aligned plasma density irregularities

International Nuclear Information System (INIS)

Bell, T.F.; Ngo, H.D.

1990-01-01

Recent satellite observations demonstrate that high amplitude, short wavelength (5 m ≤ λ ≤ 100 m) electrostatic waves are commonly excited by electromagnetic whistler mode waves propagating in regions of the magnetosphere and topside ionosphere where small-scale magnetic-field-aligned plasma density irregularities are thought to exist. A new theoretical model of this phenomenon is presented, based upon passive linear scattering in a cold magnetoplasma. In this model the electrostatic waves are excited by linear mode coupling as the incident electromagnetic whistler mode waves scatter from the magnetic-field-aligned plasma density irregularities. The excited short wavelength waves are quasi-electrostatic whistler mode waves, a type of lower hybrid wave, whose wave normal lies near the whistler mode resonance cone where the wave refractive index becomes very large. The amplitude of the excited electrostatic lower hybrid waves is calculated for a wide range of values of input electromagnetic wave frequency, wave normal direction, electron plasma frequency, gyrofrequency, ion composition, and irregularity scale and density enhancement. Results indicate that high amplitude lower hybrid waves can be excited over a wide range of parameters for irregularity density enhancements as low as 5% whenever the scale of the irregularity is of the same order as the lower hybrid wavelength

The role of electron-impact vibrational excitation in electron transport through gaseous tetrahydrofuran

Energy Technology Data Exchange (ETDEWEB)

Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Do, T. P. T. [School of Education, Can Tho University, Campus II, 3/2 Street, Xuan Khanh, Ninh Kieu, Can Tho City (Viet Nam); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Konovalov, D. A.; White, R. D. [College of Science, Technology and Engineering, James Cook University, Townsville (Australia); Brunger, M. J., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Jones, D. B., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia)

2015-03-28

In this paper, we report newly derived integral cross sections (ICSs) for electron impact vibrational excitation of tetrahydrofuran (THF) at intermediate impact energies. These cross sections extend the currently available data from 20 to 50 eV. Further, they indicate that the previously recommended THF ICS set [Garland et al., Phys. Rev. A 88, 062712 (2013)] underestimated the strength of the electron-impact vibrational excitation processes. Thus, that recommended vibrational cross section set is revised to address those deficiencies. Electron swarm transport properties were calculated with the amended vibrational cross section set, to quantify the role of electron-driven vibrational excitation in describing the macroscopic swarm phenomena. Here, significant differences of up to 17% in the transport coefficients were observed between the calculations performed using the original and revised cross section sets for vibrational excitation.

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

Realistic level densities in fragment emission at high excitation energies

International Nuclear Information System (INIS)

Mustafa, M.G.; Blann, M.; Ignatyuk, A.V.

1993-01-01

Heavy fragment emission from a 44 100 Ru compound nucleus at 400 and 800 MeV of excitation is analyzed to study the influence of level density models on final yields. An approach is used in which only quasibound shell-model levels are included in calculating level densities. We also test the traditional Fermi gas model for which there is no upper energy limit to the single particle levels. We compare the influence of these two level density models in evaporation calculations of primary fragment excitations, kinetic energies and yields, and on final product yields

Production and Decay of Excited Electrons at the LHC

CERN Document Server

Cakir, O; Mehdiyev, R; Belyaev, A

2004-01-01

We study single production of excited electrons at the CERN LHC through contact interactions of fermions. Subsequent decays of excited electrons to ordinary electrons and light fermions via gauge and contact interactions are examined. The mass range accessible with the ATLAS detector is obtained.

Radiation damage in nonmetallic solids under dense electronic excitation

International Nuclear Information System (INIS)

Itoh, Noriaki; Tanimura, Katsumi; Nakai, Yasuo

1992-01-01

Basic processes of radiation damage of insulators by dense electronic excitation are reviewed. First it is pointed out that electronic excitation of nonmetallic solids produces the self-trapped excitons and defect-related metastable states having relatively long lifetimes, and that the excitation of these metastable states, produces stable defects. The effects of irradiation with heavy ions, including track registration, are surveyed on the basis of the microscopic studies. It is pointed out also that the excitation of the metastable states plays a role in laser-induced damage at relatively low fluences, while the laser damage has been reported to be governed by heating of free electrons produced by multiphoton excitation. Difference in the contributions of the excitation of metastable defects to laser-induced damage of surfaces, or laser ablation, and laser-induced bulk damage is stressed. (orig.)

Search for excited electrons in ep collisions at HERA

Science.gov (United States)

H1 Collaboration; Aaron, F. D.; Alexa, C.; 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.; Deák, 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, S.; 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.; Jönsson, L.; Johnson, D. P.; Jung, A. W.; 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.; Krüger, K.; Kutak, K.; Landon, M. P. J.; Lange, W.; Laštovička-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, M. U.; Mudrinic, M.; Müller, K.; Murín, P.; Nankov, K.; Naroska, B.; Naumann, Th.; Newman, P. 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.; Plačakytė, 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.; Schöning, A.; Schultz-Coulon, H.-C.; Sefkow, F.; Shaw-West, R. N.; Sheviakov, I.; Shtarkov, L. N.; Shushkevich, S.; Sloan, T.; Smiljanic, I.; Smirnov, P.; Soloviev, Y.; Sopicki, P.; South, D.; Spaskov, V.; Specka, A.; 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.; Truöl, P.; Tsakov, I.; Tseepeldorj, B.; Tsurin, I.; Turnau, J.; Tzamariudaki, E.; Urban, K.; Valkárová, A.; Vallée, C.; van Mechelen, P.; Vargas Trevino, A.; Vazdik, Y.; Vinokurova, S.; Volchinski, V.; Wegener, D.; Wessels, M.; Wissing, Ch.; Wünsch, E.; Yeganov, V.; Žáček, J.; Zálešák, J.; Zhang, Z.; Zhelezov, A.; Zhokin, A.; Zhu, Y. C.; Zimmermann, T.; Zohrabyan, H.; Zomer, F.

2008-08-01

A search for excited electrons is performed using the full ep 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→eγ, e→eZ and e→νW 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 production cross sections and on the ratio f/Λ 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 production via contact interactions is also addressed for the first time in ep collisions.

Applications of high order harmonic radiation to UVX-solids interaction: high excitation density in electronic relaxation dynamics and surface damaging

International Nuclear Information System (INIS)

De Grazia, M.

2007-12-01

The new sources of radiation in the extreme-UV (X-UV: 10-100 nm), which deliver spatially coherent, ultra-short and intense pulses, allow studying high flux processes and ultra-fast dynamics in various domains. The thesis work presents two applications of the high-order laser harmonics (HH) to solid state physics. In Part I, we describe the optimization of the harmonic for studies of X-UV/solids interaction. In Part II, we investigate effects of high excitation density in the dynamics of electron relaxation in dielectric scintillator crystals - tungstates and fluorides, using time-resolved luminescence spectroscopy. Quenching of luminescence at short time gives evidence of the competition between radiative and non-radiative recombination of self-trapped excitons (STE). The non-radiative channel is identified to mutual interaction of STE at high excitation density. In Part III, we study the X-UV induced damage mechanism in various materials, either conductor (amorphous carbon) or insulators (organic polymers, e.g., PMMA). In PMMA-Plexiglas, in the desorption regime (0.2 mJ/cm 2 , i.e., below damage threshold), the surface modifications reflect X-UV induced photochemical processes that are tentatively identified, as a function of dose: at low dose, polymer chain scission followed by the blow-up of the volatile, low-molecular fragments leads to crater formation; at high dose, cross-linking in the near-surface layer of remaining material leads to surface hardening. These promising results have great perspectives considering the performances already attained and planned in the next future in the development of the harmonic sources. (author)

Excited-atom production by electron and ion bombardment of alkali halides

International Nuclear Information System (INIS)

Walkup, R.E.; Avouris, P.; Ghosh, A.P.

1987-01-01

We present experimental results on the production of excited atoms by electron and ion bombardment of alkali halides. For the case of electron bombardment, Doppler shift measurements show that the electronically excited atoms have a thermal velocity distribution in equilibrium with the surface temperature. Measurements of the absolute yield of excited atoms, the distribution of population among the excited states, and the systematic dependence on incident electron current and sample temperature support a model in which the excited atoms are produced by gas-phase collisions between desorbed ground-state atoms and secondary electrons. In contrast, for the case of ion bombardment, the excited atoms are directly sputtered from the surface, with velocity distributions characteristic of a collision cascade, and with typical energies of --10 eV

Vibrational excitation in a hydrogen volume source

International Nuclear Information System (INIS)

Eenshuistra, P.J.

1989-01-01

In this thesis the complex of processes which determines the D - or H - density in a volume source, a hydrogen discharge, is studied. D - beams are of interest for driving the current of a fusion plasma in a TOKAMAK. Densities of vibrationally excited molecules, of H atoms, and of metastable hydrogen molecules were determined using Resonance-Enhanced MultiPhoton Ionization (REMPI). An experiment in which vibrationally highly excited molecules are formed by recombination of atoms in a cold metal surface, is described. The production and destruction of vibrationally excited molecules and atoms in the discharge is discussed. The vibrational distribution for 3≤ν≤5 (ν = vibrational quantumnumber) is strongly super-thermal. This effect is more apparent at higher discharge current and lower gas pressure. The analysis with a model based on rate equations, which molecules are predominantly produced by primary electron excitation of hydrogen molecules and deexcited upon one wall collision. The atom production is compatible with dissociation of molecules by primary electrons, dissociation of molecules on the filaments, and collisions between positive ions and electrons. The electrons are predominantly destroyed by recombination on the walls. Finally the production and destruction of H - in the discharge are discussed. The density of H - in the plasma, the electron density and temperature were determined. H - extraction was measured. The ratio of the extracted H - current and the H - density in the plasma gives an indication of the drift velocity of H - in the plasma. This velocity determines the emittance of the extracted beam. It was found that the H - velocity scales with the square root of the electron temperature. The measured H - densities are compatible with a qualitative model in which dissociative attachment of plasma electrons to vibrationally excited molecules is the most important process. (author). 136 refs.; 39 figs.; 10 tabs

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

Computer simulation of electronic excitation in atomic collision cascades

International Nuclear Information System (INIS)

Duvenbeck, A.

2007-01-01

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

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

Science.gov (United States)

Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

2016-04-01

We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

Ultrafast dynamics of electronically excited molecules and clusters

International Nuclear Information System (INIS)

Lietard, Aude

2014-01-01

This PhD thesis investigated the ultrafast dynamics of photo-chromic molecules and argon clusters in the gas phase at the femtosecond timescale. Pump-probe experiments are performed in a set-up which associates a versatile pulsed molecular beam coupled to a photoelectron/photoion velocity map imager (VMI) and a time-of-flight mass spectrometer (TOF-MS). Theses pump-probe experiments provides the temporal evolution of the electronic distribution for each system of interest. Besides, a modelization has been performed in order to characterize the density and the velocity distribution in the pulsed beam. Regarding the photo-chromic di-thienyl-ethene molecules, parallel electronic relaxation pathways were observed. This contrasts with the observation of sequential relaxation processes in most molecules studied so far. In the present case, the initial wave packet splits in two parts. One part is driven to the ground state at the femtosecond time scale through a conical intersection, and the second part remains for ps in the excited state and experiences oscillations in a suspended well. This study has shed light into the intrinsic dynamics of the molecules under study and a general relaxation mechanism has been proposed, which applies to the whole family of di-thienyl-ethene molecules whatever the state of matter (gas phase or solution) in which they have been investigated. Concerning argon clusters excited at about 14 eV, two behaviors of different time scale have been observed at different time scales. The first one occurs in the first picoseconds of the dynamics. It corresponds to the electronic relaxation of an excitonic state at a rate of 1 eV.ps -1 . The second phenomenon corresponds to the localization of the exciton on the excimer Ar 2 *. This phenomenon is observed 4-5 ps after the excitation. In this study, we also observed the ejection of excited argon atoms, addressing the lifetime of the delocalized excitonic state. This work provide additional informations

Application of laser fluorescence spectroscopy by two-photon excitation into atomic hydrogen density measurement in reactive plasmas

International Nuclear Information System (INIS)

Kajiwara, Toshinori; Takeda, Kazuyuki; Kim, Hee Je; Park, Won Zoo; Muraoka, Katsunori; Akazaki, Masanori; Okada, Tatsuo; Maeda, Mitsuo.

1990-01-01

Density profiles of hydrogen atoms in reactive plasmas of hydrogen and methane gases were measured, for the first time, using the laser fluorescence spectroscopy by two-photon excitation of Lyman beta transition and observation at the Balmer alpha radiation. Absolute density determinations showed atomic densities of around 3 x 10 17 m -3 , or the degree of dissociation to be 10 -4 . Densities along the axis perpendicular to the RF electrode showed peaked profiles, which were due to the balance of atomic hydrogen production by electron impact on molecules against diffusion loss to the walls. (author)

Study of the electronic structure of pure aluminium, aluminium oxide and nitride by spectroscopy of electrons excited under electronic and photonic bombardment (X and UV)

International Nuclear Information System (INIS)

Gautier-Soyer, Martine

1985-01-01

This research thesis reports the use of electron spectroscopy with electrons excited under electronic or photonic (X or UV) bombardment for the study of electronic state density of aluminium, aluminium oxide (Al 2 O 3 ) and aluminium nitride (AlN). The objective is to get an insight into phenomena related to technological problems of adherence, wear, lubrication, corrosion or breakdown met in metals, insulators and semiconductors. The author highlighted the presence of occupied surface states on Al(111) and Al(100), and electronic levels localised in the forbidden band of Al 2 O 3 and AlN, induced by structural defects which promote surface reactivity [fr

Search for nuclear excitation by laser-driven electron motion

International Nuclear Information System (INIS)

Bounds, J.A.; Dyer, P.

1992-01-01

It has been proposed that a nucleus may be excited by first exciting the atom's electrons with UV photons. The incident photons couple to the electrons, which would then couple via a virtual photon to the nucleus. As a test case, experiments with 235 U have been performed. A pulsed infrared laser produces an atomic vapor of 235 U which is then bombarded by a high-brightness UV laser beam. The resulting ions are collected. The first excited nuclear state of 235 U has a 26-min half-life and decays by internal conversion, resulting in emission of an atomic electron. These conversion electrons are detected by a channel electron multiplier. An upper limit of 4.0x10 -5 has been obtained for the probability of exciting the nucleus of a 235 U atom that is in the 248-nm UV beam for 700 fs at an irradiance in the range of 1.0x10 15 to 2.5x10 15 W/cm 2

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

Energy Technology Data Exchange (ETDEWEB)

Saad, Yousef

2014-03-19

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

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

Laboratory Astrophysics Using High Energy Density Photon and Electron Beams

CERN Document Server

Bingham, Robert

2005-01-01

The development of intense laser and particle beams has opened up new opportunities to study high energy density astrophysical processes in the Laboratory. With even higher laser intensities possible in the near future vacuum polarization processes such as photon - photon scattering with or without large magnetic fields may also be experimentally observed. In this talk I will review the status of laboratory experiments using intense beans to investigate extreme astrophysical phenomena such as supernovae explosions, gamma x-ray bursts, ultra-high energy cosmic accelerators etc. Just as intense photon or electron beams can excite relativistic electron plasma waves or wakefields used in plasma acceleration, intense neutrino beams from type II supernovae can also excite wakefields or plasma waves. Other instabilities driven by intense beams relevant to perhaps x-ray bursts is the Weibel instability. Simulation results of extreme processes will also be presented.

Electronic-excitation energy transfer in heterogeneous dye solutions under laser excitation

International Nuclear Information System (INIS)

Levshin, L.V.; Mukushev, B.T.; Saletskii, A.M.

1995-01-01

An experimental study has been made of electronic-excitation energy transfer (EEET) among dye molecules of different types for different exciting-fight wavelengths and temperatures. Upon selective laser excitation of the donor, the inhomogeneous broadening of molecular levels increases the probability of EEET from the donor to acceptor molecules. The efficiency of this process is directly proportional to the acceptor molecule concentration and is temperature dependent. The EEET is accompanied by the spectral migration of energy among donor molecules, which reduces the fluorescence quantum efficiency of the donor. Increasing the frequency of the exciting light decreases in the donor fluorescence quantum efficiency. An increase in the acceptor molecule concentration results in a decrease of the spectral migration of excitation in the donor molecule system. 5 refs., 5 figs

Dynamic analysis of electron density in the course of the internal motion of molecular system

International Nuclear Information System (INIS)

Tachibana, A.; Hori, K.; Asai, Y.; Yamabe, T.

1984-01-01

The general dynamic aspect of electron density of a molecular system is studied on the basis of the general equation of the electron orbital which is formulated for the dynamic study of electronic motion. The newly defined electron orbital incorporates the dynamics of molecular vibration into the electronic structures. In this scheme, the change of electron distribution caused by excitation of vibrational state is defined as the ''dynamic electron transfer.'' The dynamic electron density is found to have the remarkable ''additive'' property. The time-dependent aspect of the dynamic electron redistribution is also analyzed on the basis of the ''coherent state.'' The new method relates the classical vibrational amplitude to the quantum number of the vibrational state. As a preliminary application of the present treatment, the dynamic electron densities of H 2 , HD, HT, HF, and HCl molecules are calculated by use of ab initio molecular orbital method

Electron heating via self-excited plasma series resonance in geometrically symmetric multi-frequency capacitive plasmas

International Nuclear Information System (INIS)

Schüngel, E; Brandt, S; Schulze, J; Donkó, Z; Korolov, I; Derzsi, A

2015-01-01

The self-excitation of plasma series resonance (PSR) oscillations plays an important role in the electron heating dynamics in capacitively coupled radio-frequency (CCRF) plasmas. In a combined approach of PIC/MCC simulations and a theoretical model based on an equivalent circuit, we investigate the self-excitation of PSR oscillations and their effect on the electron heating in geometrically symmetric CCRF plasmas driven by multiple consecutive harmonics. The discharge symmetry is controlled via the electrical asymmetry effect (EAE), i.e. by varying the total number of harmonics and tuning the phase shifts between them. It is demonstrated that PSR oscillations will be self-excited under both symmetric and asymmetric conditions, if (i) the charge–voltage relation of the plasma sheaths deviates from a simple quadratic behavior and (ii) the inductance of the plasma bulk exhibits a temporal modulation. These two effects have been neglected up to now, but we show that they must be included in the model in order to properly describe the nonlinear series resonance circuit and reproduce the self-excitation of PSR oscillations, which are observed in the electron current density resulting from simulations of geometrically symmetric CCRF plasmas. Furthermore, the effect of PSR self-excitation on the discharge current and the plasma properties, such as the potential profile, is illustrated by applying Fourier analysis. High-frequency oscillations in the entire spectrum between the applied frequencies and the local electron plasma frequency are observed. As a consequence, the electron heating is strongly enhanced by the presence of PSR oscillations. A complex electron heating dynamics is found during the expansion phase of the sheath, which is fully collapsed, when the PSR is initially self-excited. The nonlinear electron resonance heating (NERH) associated with the PSR oscillations causes a spatial asymmetry in the electron heating. By discussing the resulting ionization

Search for Excited Electrons at HERA

CERN Document Server

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

2002-01-01

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

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

Search for excited electrons using the ZEUS detector

International Nuclear Information System (INIS)

Derrick, M.; Krakauer, D.; Magill, S.

1993-06-01

This paper reports a search for excited electrons at the HERA electron-proton collider. In a sample corresponding to an integrated luminosity of 26 nb -1 , no evidence was found for any resonant state decaying into e - γ, νW - or e - Z 0 . Limits on the coupling strength of an excited electron have been determined for masses between 45 and 225 GeV. This study also reports the observation of the wide-angle eγ Compton scattering process. (orig.)

Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

DEFF Research Database (Denmark)

Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa

2015-01-01

Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

Science.gov (United States)

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

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.

Electrons of high perpendicular energy in the low-density regime of Tokamaks

International Nuclear Information System (INIS)

Bornatici, M.; Engelmann, F.

1978-01-01

Effects due to instabilities excited in the low-density regime of tokamaks by runaway electrons via the cyclotron resonance ω+Ω=kV along with the formation of a positive slope in the runaway distribution are considered. Conditions for the production of electrons of high perpendicular energy and their trapping in toroidal field ripples, leading to liner damage, are discussed and found to be rather stringent. Fairly good agreement with the experiments is found

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.

Electronic structure and optical properties of CdS{sub x}Se{sub 1−x} solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations

Energy Technology Data Exchange (ETDEWEB)

Murphy, M. W. [DESY (Deutsches Elektronen-Synchrotron), FS-PEX, Notkestrasse 85, 22607 Hamburg (Germany); Yiu, Y. M., E-mail: yyiu@uwo.ca; Sham, T. K. [Department of Chemistry, University of Western Ontario, London, ON N6A5B7 (Canada); Ward, M. J. [Cornell High Energy Synchrotron Source (CHESS), Cornell University, Ithaca, NY 14853 (United States); Liu, L. [Institute of Functional Nano and Soft Materials (FUNSOM) and Soochow University-Western University Center for Synchrotron Radiation Research, Soochow University, Suzhou, Jiangsu, 215123 (China); Hu, Y. [Canadian Light Source, University of Saskatchewan, Saskatoon, SK S7N2V3 (Canada); Zapien, J. A. [Center Of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); Liu, Yingkai [Institute of Physics and Electronic Information, Yunnan Normal University, Kunming, Yunnan, 650500 (China)

2014-11-21

The electronic structure and optical properties of a series of iso-electronic and iso-structural CdS{sub x}Se{sub 1−x} solid solution nanostructures have been investigated using X-ray absorption near edge structure, extended X-ray absorption fine structure, and X-ray excited optical luminescence at various absorption edges of Cd, S, and Se. It is found that the system exhibits compositions, with variable local structure in-between that of CdS and CdSe accompanied by tunable optical band gap between that of CdS and CdSe. Theoretical calculation using density functional theory has been carried out to elucidate the observations. It is also found that luminescence induced by X-ray excitation shows new optical channels not observed previously with laser excitation. The implications of these observations are discussed.

Analysis of Data on the Cross Sections for Electron-Impact Ionization and Excitation of Electronic States of Atomic Hydrogen (Review)

Science.gov (United States)

Shakhatov, V. A.; Lebedev, Yu. A.

2018-01-01

A review is given of experimental and theoretical data on the cross sections for ionization, excitation, and deexcitation of atomic hydrogen. The set of the cross sections required to calculate the electron energy distribution function and find the level-to-level rate coefficients needed to solve balance equations for the densities of neutral and charged particles in hydrogen plasma is determined.

Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.

Science.gov (United States)

Zeng, Qiao; Liang, WanZhen

2015-10-07

The time-dependent density functional theory (TDDFT) has become the most popular method to calculate the electronic excitation energies, describe the excited-state properties, and perform the excited-state geometric optimization of medium and large-size molecules due to the implementation of analytic excited-state energy gradient and Hessian in many electronic structure software packages. To describe the molecules in condensed phase, one usually adopts the computationally efficient hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) models. Here, we extend our previous work on the energy gradient of TDDFT/MM excited state to account for the mutual polarization effects between QM and MM regions, which is believed to hold a crucial position in the potential energy surface of molecular systems when the photoexcitation-induced charge rearrangement in the QM region is drastic. The implementation of a simple polarizable TDDFT/MM (TDDFT/MMpol) model in Q-Chem/CHARMM interface with both the linear response and the state-specific features has been realized. Several benchmark tests and preliminary applications are exhibited to confirm our implementation and assess the effects of different treatment of environmental polarization on the excited-state properties, and the efficiency of parallel implementation is demonstrated as well.

Simultaneous electron capture and excitation in ion-atom collisions

International Nuclear Information System (INIS)

Tanis, J.A.; Bernstein, E.M.; Graham, W.G.; Clark, M.; Shafroth, S.M.; Johnson, B.M.; Jones, K.; Meron, M.

1982-01-01

A review of recent efforts to observe simultaneous electron capture-and-K-shell excitation in ion-atom collisions is presented. This process which has been referred to as resonant-transfer-and-excitation (RTE), is qualitatively analogous to dielectronic recombination (inverse Auger transition) in free-electron-ion collisions, and, hence, is expected to be resonant. Experimentally, events having the correct signature for simultaneous capture-and-excitation are isolated by detecting projectile K x rays in coincidence with ions which capture a single electron. In a recent experiment involving 70-160 MeV S 13+ ions incident on Ar, a maximum was observed in the yield of projectile K x rays associated with electron capture. This maximum is attributed to simultaneous capture - and excitation. The position (120 MeV) and width (60 MeV) of the observed maximum are in good agreement with theoretical calculations. The data indicate that RTE is an important mechanism for inner-shell vacancy production in the energy range studied

Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study

Science.gov (United States)

Xu, Wenhua; Ma, Jianyi; Peng, Daoling; Zou, Wenli; Liu, Wenjian; Staemmler, Volker

2009-02-01

The perrhenate anion, ReO4-, is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3T1 and 3T2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted.

Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study

International Nuclear Information System (INIS)

Xu Wenhua; Ma Jianyi; Peng Daoling; Zou Wenli; Liu Wenjian; Staemmler, Volker

2009-01-01

The perrhenate anion, ReO 4 - , is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3 T 1 and 3 T 2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted

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}\

Electron impact excitation of xenon from the metastable state to the excited states

Energy Technology Data Exchange (ETDEWEB)

Jiang Jun; Dong Chenzhong; Xie Luyou; Zhou Xiaoxin [College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); Wang Jianguo [Institute of Applied Physics and Computational Mathematic, Beijing 100088 (China)], E-mail: dongcz@nwnu.edu.cn

2008-12-28

The electron impact excitation cross sections from the lowest metastable state 5p{sup 5}6sJ = 2 to the six lowest excited states of the 5p{sup 5}6p configuration of xenon are calculated systematically by using the fully relativistic distorted wave method. In order to discuss the effects of target state descriptions on the electron impact excitation cross sections, two correlation models are used to describe the target states based on the multiconfiguration Dirac-Fock (MCDF) method. It is found that the correlation effects play a very important role in low energy impact. For high energy impact, however, the cross sections are not sensitive to the description of the target states, but many more partial waves must be included.

Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.

Science.gov (United States)

Lim, A; Foulkes, W M C; Horsfield, A P; Mason, D R; Schleife, A; Draeger, E W; Correa, A A

2016-01-29

We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. An analysis of the time dependence of the transition rates using coupled linear rate equations enables one of the excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.

Electron-impact excitation autoionization of Ga II

International Nuclear Information System (INIS)

Pindzola, M.S.; Griffin, D.C.; Bottcher, C.

1982-01-01

The general-reaction theory of Feshbach is applied, within the framework of the distorted-wave approximation, to the calculation of excitation-autoionization resonances in the electron-impact ionization of Ga + . Although the spectrum of autoionizing levels for Ga + is quite complex, we focus our attention on the important 3d 10 4s 2 → 3d 9 4s 2 4p inner-shell excitations. For excitation of the 3d 9 4s 2 4p 1 P 1 autoionizing level we make a general-reaction-theory calculation for the dominant partial-wave cross section and compute a typical resonance profile in the ejected-electron differential cross section. We find that the quantum-mechanical interference between the direct and indirect processes has a small effect on the total ionization cross section. Employing an independent-processes approximation we calculate excitation-autoionization contributions to all twelve levels of the 3d 9 4s 2 4p configuration. Using the results of our calculations and their comparison with a recent crossed-beam experiment by Rogers et al., we discuss the accuracy of the distorted-wave method and the effects of configuration interaction on energy levels and excitation cross sections

An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

Science.gov (United States)

Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

2017-10-30

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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.

Benzonitrile: Electron affinity, excited states, and anion solvation

Science.gov (United States)

Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei

2015-10-01

We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X ˜ 1 A 1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron affinity (EA) of benzonitrile. The EA of the lowest excited electronic state of benzonitrile, a ˜ 3 A 1 , is determined as 3.41 ± 0.01 eV, corresponding to a 3.35 eV lower bound for the singlet-triplet splitting. The next excited state, the open-shell singlet A ˜ 1 A 1 , is found about an electron-volt above the triplet, with a VDE of 4.45 ± 0.01 eV. These results are in good agreement with ab initio calculations for neutral benzonitrile and its valence anion but do not preclude the existence of a dipole-bound state of similar energy and geometry. The step-wise and cumulative solvation energies of benzonitrile anions by several types of species were determined, including homo-molecular solvation by benzonitrile, hydration by 1-3 waters, oxygenation by 1-3 oxygen molecules, and mixed solvation by various combinations of O2, H2O, and benzonitrile. The plausible structures of the dimer anion of benzonitrile were examined using density functional theory and compared to the experimental observations. It is predicted that the dimer anion favors a stacked geometry capitalizing on the π-π interactions between the two partially charged benzonitrile moieties.

A density matrix renormalization group study of low-lying excitations ...

Indian Academy of Sciences (India)

Symmetrized density-matrix-renormalization-group calculations have been carried out, within Pariser-Parr-Pople Hamiltonian, to explore the nature of the ground and low-lying excited states of long polythiophene oligomers. We have exploited 2 symmetry and spin parity of the system to obtain excited states of ...

Density-dependent phonoriton states in highly excited semiconductors

International Nuclear Information System (INIS)

Nguyen Hong Quang; Nguyen Minh Khue; Nguyen Que Huong

1995-09-01

The dynamical aspects of the phonoriton state in highly-photoexcited semiconductors is studied theoretically. The effect of the exciton-exciton interaction and nonbosonic character of high-density excitons are taken into account. Using Green's function method and within the Random Phase Approximation it is shown that the phonoriton dispersion and damping are very sensitive to the exciton density, characterizing the excitation degree of semiconductors. (author). 18 refs, 3 figs

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

Science.gov (United States)

Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

2016-05-01

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

Energy Technology Data Exchange (ETDEWEB)

Sun, Jianwei; Yang, Zenghui; Peng, Haowei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

2016-05-21

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

International Nuclear Information System (INIS)

Sun, Jianwei; Yang, Zenghui; Peng, Haowei; Perdew, John P.

2016-01-01

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

Ultra-Stretchable Interconnects for High-Density Stretchable Electronics

Directory of Open Access Journals (Sweden)

Salman Shafqat

2017-09-01

Full Text Available The exciting field of stretchable electronics (SE promises numerous novel applications, particularly in-body and medical diagnostics devices. However, future advanced SE miniature devices will require high-density, extremely stretchable interconnects with micron-scale footprints, which calls for proven standardized (complementary metal-oxide semiconductor (CMOS-type process recipes using bulk integrated circuit (IC microfabrication tools and fine-pitch photolithography patterning. Here, we address this combined challenge of microfabrication with extreme stretchability for high-density SE devices by introducing CMOS-enabled, free-standing, miniaturized interconnect structures that fully exploit their 3D kinematic freedom through an interplay of buckling, torsion, and bending to maximize stretchability. Integration with standard CMOS-type batch processing is assured by utilizing the Flex-to-Rigid (F2R post-processing technology to make the back-end-of-line interconnect structures free-standing, thus enabling the routine microfabrication of highly-stretchable interconnects. The performance and reproducibility of these free-standing structures is promising: an elastic stretch beyond 2000% and ultimate (plastic stretch beyond 3000%, with <0.3% resistance change, and >10 million cycles at 1000% stretch with <1% resistance change. This generic technology provides a new route to exciting highly-stretchable miniature devices.

Measurements of the Electron Cloud Density in the PEP-II Low Energy Ring

Energy Technology Data Exchange (ETDEWEB)

Byrd, John; De Santis, Stefano; Sonnad, Kiran; Caspers, Fritz; Kroyer, Tom; Krasnykh, Anatoly; Pivi, Mauro

2008-06-01

Clouds of low energy electronsin the vacuum beam pipes of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energyelectron clouds over substantial lengths of the beam pipe. We have developed a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave that is independently excited and transmitted over a section of the accelerator. We infer the absolute phase shift with relatively high accuracy from the phase modulation of the transmission due to the modulation of the electron cloud density from a gap in the positively charged beam. We have used this technique for the first time to measure the average electron cloud density over a 50 m straight section in the positron ring of the PEP-II collider at the Stanford Linear Accelerator Center. We have also measured the variation of the density by using low field solenoid magnets to control the electrons.

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

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.

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.

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

High power laser exciter accelerators

International Nuclear Information System (INIS)

Martin, T.H.

1975-01-01

Recent developments in untriggered oil and water switching now permit the construction of compact, high energy density pulsed power sources for laser excitation. These accelerators, developed principally for electron beam fusion studies, appear adaptable to laser excitation and will provide electron beams of 10 13 to 10 14 W in the next several years. The accelerators proposed for e-beam fusion essentially concentrate the available power from the outside edge of a disk into the central region where the electron beam is formed. One of the main problem areas, that of power flow at the vacuum diode insulator, is greatly alleviated by the multiplicity of electron beams that are allowable for laser excitation. A proposal is made whereby the disk-shaped pulsed power sections are stacked vertically to form a series of radially flowing electron beams to excite the laser gas volume. (auth)

Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

DEFF Research Database (Denmark)

Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

2009-01-01

Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....

N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method

International Nuclear Information System (INIS)

Jeffcoat, David B.; DePrince, A. Eugene

2014-01-01

Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations

N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method

Science.gov (United States)

Jeffcoat, David B.; DePrince, A. Eugene

2014-12-01

Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations.

In which metals are high electronic excitations able to create damage?

International Nuclear Information System (INIS)

Legrand, P.; Dunlop, A.; Lesueur, D.; Lorenzelli, N.; Morillo, J.; Bouffard, S.

1992-01-01

Since a few years a certain number of results have shown that high energy deposition through electronic excitation can lead to damage creation in metallic targets. In order to test which is the right parameter favouring damage creation (high d-electrons density favouring electron-phonon coupling, various electrical conductivities, existence of different displacive phase transformations . . .) chosen metallic targets (Zr, Co, Ti, Ag, Pd, Pt, W, Ni) were irradiated on the french accelerator GANIL in Caen, at cryogenic temperatures with GeV-ions (Pb, O). In situ electrical resistance variation measurements at low temperature were achieved, followed by isochronal annealing of defects and post-X-ray observations at room temperature. This study shows that a very strong enhancement of the damage production occurs only in Zr, Ti and Co which present different allotropic phases and in particular a displacive transformation associated with soft modes in the phonon spectrum. The structure of stage I recovery of all the samples depends on the electronic stopping power

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

Dissociative Excitation of Adenine by Electron Impact

Science.gov (United States)

McConkey, J. William; Trocchi, Joshuah; Dech, Jeffery; Kedzierski, Wladek

2017-04-01

Dissociative excitation of adenine (C6H5NH2) into excited atomic fragments has been studied in the electron impact energy range from threshold to 300 eV. A crossed beam system coupled to a vacuum ultraviolet (VUV) monochromator is used to study emissions in the wavelength range from 110 to 200 nm. The beam of adenine vapor from a stainless steel oven is crossed at right angles by the electron beam and the resultant UV radiation is detected in a mutually orthogonal direction. The strongest feature in the spectrum is H Lyman- α. Financial support from NSERC and CFI, Canada, is gratefully acknowledged.

Spin-orbit excitations and electronic structure of the putative Kitaev magnet α -RuCl3

Science.gov (United States)

Sandilands, Luke J.; Tian, Yao; Reijnders, Anjan A.; Kim, Heung-Sik; Plumb, K. W.; Kim, Young-June; Kee, Hae-Young; Burch, Kenneth S.

2016-02-01

Mott insulators with strong spin-orbit coupling have been proposed to host unconventional magnetic states, including the Kitaev quantum spin liquid. The 4 d system α -RuCl3 has recently come into view as a candidate Kitaev system, with evidence for unusual spin excitations in magnetic scattering experiments. We apply a combination of optical spectroscopy and Raman scattering to study the electronic structure of this material. Our measurements reveal a series of orbital excitations involving localized total angular momentum states of the Ru ion, implying that strong spin-orbit coupling and electron-electron interactions coexist in this material. Analysis of these features allows us to estimate the spin-orbit coupling strength, as well as other parameters describing the local electronic structure, revealing a well-defined hierarchy of energy scales within the Ru d states. By comparing our experimental results with density functional theory calculations, we also clarify the overall features of the optical response. Our results demonstrate that α -RuCl3 is an ideal material system to study spin-orbit coupled magnetism on the honeycomb lattice.

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

Science.gov (United States)

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

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. 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 with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

Experimental study on the kinetically induced electronic excitation in atomic collisional cascades

International Nuclear Information System (INIS)

Meyer, S.

2006-01-01

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

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

Electron transfer from electronic excited states to sub-vacuum electron traps in amorphous ice

International Nuclear Information System (INIS)

Vichnevetski, E.; Bass, A.D.; Sanche, L.

2000-01-01

We investigate the electron stimulated yield of electronically excited argon atoms (Ar * ) from monolayer quantities of Ar deposited onto thin films of amorphous ice. Two peaks of narrow width ( - electron-exciton complex into exciton states, by the transfer of an electron into a sub-vacuum electron state within the ice film. However, the 10.7 eV feature is shifted to lower energy since electron attachment to Ar occurs within small pores of amorphous ice. In this case, the excess electron is transferred into an electron trap below the conduction band of the ice layer

Electron-impact excitation of Zn II

International Nuclear Information System (INIS)

Msezane, A.Z.; Henry, R.J.W.

1982-01-01

Collision strengths are calculated for excitation of Zn II from the 4s ground state to excited states 4p, 3d 9 4s 2 , 5s, and 4d in a five-state close-coupling approximation for the electron-impact energy range 15 5 3d 10 4s 2 in a two-state close-coupling approximation for the same energy range. Accurate target functions are used in the expansion. Very good agreement with measurements of absolute emission cross sections of Rogers et al. is obtained for energy region 15< E<100 eV, when cascade contributions are included. Poorer agreement is obtained with experiment for excitation of the 5s state, owing to sensitivities in the close-coupling approximation

Spectroscopic measurements of plasma temperatures and electron number density in a uranium hollow cathode discharge lamp

International Nuclear Information System (INIS)

Shah, M.L.; Suri, B.M.; Gupta, G.P.

2015-01-01

The HCD (Hollow Cathode Discharge) lamps have been used as a source of free atoms of any metal, controllable by direct current in the lamp. The plasma parameters including neutral species temperature, atomic excitation temperature and electron number density in a see-through type, homemade uranium hollow cathode discharge lamp with neon as a buffer gas have been investigated using optical emission spectroscopic techniques. The neutral species temperature has been measured using the Doppler broadening of a neon atomic spectral line. The atomic excitation temperature has been measured using the Boltzmann plot method utilizing uranium atomic spectral lines. The electron number density has been determined from the Saha-Boltzmann equation utilizing uranium atomic and ionic spectral lines. To the best of our knowledge, all these three plasma parameters are simultaneously measured for the first time in a uranium hollow cathode discharge lamp

Electron excitation cross sections of the 2p53s levels of neon

International Nuclear Information System (INIS)

Phillips, M.H.

1982-01-01

The electron excitation cross sections of the four 2p 5 3s levels of neon are measured by means of a new technique using laser induced fluorescenc. The values of both the apparent and direct excitatiuon cross sections are given as a function of incident electron energy (0-100eV for 1s 3 and 1s 5 metastable levels and 0-300 eV for the 1s 2 and 1s 4 resonance levels). The metastable levels are triplet states and their cross sections are sharply peaked. At the peak, 30 eV, the measured values of the cross sections are 0.59 x 10 -18 cm 2 for the 1s 3 level and 3.2 x 10 -18 cm 2 for the 1s 5 level. The 1s 2 and 1s 4 levels are mixtures of singlet and triplet states, and the cross sections are broad and peak at 60 eV. The apparent cross sections at 60 eV are 13.5 x 10 -18 cm 2 for the 1s 2 level and 2.9 x 10 -18 cm 2 for the 1s 4 level. Measurement of the atomic number density of each of the 1s levels is performed using the pulsed laser induced fluorescence. The measured values of the number density and the excitation cross section are used to obtain the lifetime of each level. The measured value of the reciprocal of the 1s 3 and 1s 5 lifetime is 1 x 10 5 s -1 . The 1s 2 and 1s 4 levels are radiation trapped, and the reciprocals of their lifetimes are 4 x 10 5 s -1 and 3 x 10 5 s -1 respectively. The electron excitation cross sections of the magnetic sublevels of each 1s level are obtained by measuring the polarization of the laser induced fluorescence as a function of laser polarization. The excitation cross sections of each of the magnetic sublevels within a particular 1s level are equal within experimental uncertainty

A large-scale R-matrix calculation for electron-impact excitation of the Ne2 +, O-like ion

OpenAIRE

McLaughlin , B M; Lee , Teck-Ghee; Ludlow , J A; Landi , E; Loch , S D; Pindzola , M S; Ballance , C P

2011-01-01

Abstract The five J? levels within a np2 or np4 ground state complex provide an excellent testing ground for the comparison of theoretical line ratios with astrophysically observed values, in addition to providing valuable electron temperature and density diagnostics. The low temperature nature of the line ratios ensure that the theoretically derived values are sensitive to the underlying atomic structure and electron-impact excitation rates. Previous R- matrix calculations for the O-like ...

Electron-impact excitation rate-coefficients and polarization of subsequent emission for Ar"+ ion

International Nuclear Information System (INIS)

Dipti; Srivastava, Rajesh

2016-01-01

Electron impact excitation in Ar"+ ions has been studied by using fully relativistic distorted wave theory. Calculations are performed to obtain the excitation cross-sections and rate-coefficients for the transitions from the ground state 3p"5 (J=3/2) to fine-structure levels of excited states 3p"44s, 3p"44p, 3p"45s, 3p"45p, 3p"43d and 3p"44d. Polarization of the radiation following the excitation has been calculated using the obtained magnetic sub-level cross-sections. Comparison of the present rate-coefficients is also done with the previously reported theoretical results for some unresolved fine structure transitions. - Highlights: • Fully relativistic distorted wave theory has been used to study the excitation of fine-structure states of Ar"+. • We have calculated electron-impact excitation cross-sections for the wide range of incident electron energies. • Electron impact excitation rate-coefficients are calculated as a function of electron temperature. • Polarization of photons emitted following the decay of the excited fine-structure states are also reported.

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)

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

Two-electron excitation in slow ion-atom collisions: Excitation mechanisms and interferences among autoionizing states

International Nuclear Information System (INIS)

Kimura, M.; Rice Univ., Houston, TX

1990-01-01

The two-electron capture or excitation process resulting from collisions of H + and O 6+ ions with He atoms in the energy range from 0.5 keV/amu to 5 keV/amu is studied within a molecular representation. The collision dynamics for formation of doubly excited O 4+ ions and He** atoms and their (n ell, n'ell ') populations are analyzed in conjunction with electron correlations. Autoionizing states thus formed decay through the Auger process. An experimental study of an ejected electron energy spectrum shows ample structures in addition to two characteristic peaks that are identified by atomic and molecular autoionizations. These structures are attributable to various interferences among electronic states and trajectories. We examine the dominant sources of the interferences. 12 refs., 5 figs

Electron-tunneling observation of localized excited states in superconducting manganese-doped lead

International Nuclear Information System (INIS)

Tsang, J.; Ginsberg, D.M.

1980-01-01

We have made electron-tunneling measurements on a dilute, superconducting lead-manganese alloy. A well-defined structure was observed in the ac-conductance--voltage curves, indicating excited states within the BCS energy gap. These states were partially accounted for by Shiba theory when spin-dependent s-, p-, and d-wave scattering were included. The phase shifts used in doing that were the results of band calculations. The experimental data also show the existence of a broad background density of states in the energy gap, which cannot be accounted for by the theory

Measurement of electron density and electron temperature of a cascaded arc plasma using laser Thomson scattering compared to an optical emission spectroscopic approach

Science.gov (United States)

Yong, WANG; Cong, LI; Jielin, SHI; Xingwei, WU; Hongbin, DING

2017-11-01

As advanced linear plasma sources, cascaded arc plasma devices have been used to generate steady plasma with high electron density, high particle flux and low electron temperature. To measure electron density and electron temperature of the plasma device accurately, a laser Thomson scattering (LTS) system, which is generally recognized as the most precise plasma diagnostic method, has been established in our lab in Dalian University of Technology. The electron density has been measured successfully in the region of 4.5 × 1019 m-3 to 7.1 × 1020 m-3 and electron temperature in the region of 0.18 eV to 0.58 eV. For comparison, an optical emission spectroscopy (OES) system was established as well. The results showed that the electron excitation temperature (configuration temperature) measured by OES is significantly higher than the electron temperature (kinetic electron temperature) measured by LTS by up to 40% in the given discharge conditions. The results indicate that the cascaded arc plasma is recombining plasma and it is not in local thermodynamic equilibrium (LTE). This leads to significant error using OES when characterizing the electron temperature in a non-LTE plasma.

Theory of nuclear excitation by electron capture for heavy ions

International Nuclear Information System (INIS)

Palffy, Adriana; Scheid, Werner; Harman, Zoltan

2006-01-01

We investigate the resonant process of nuclear excitation by electron capture (NEEC), in which a continuum electron is captured into a bound state of an ion with the simultaneous excitation of the nucleus. In order to derive the cross section a Feshbach projection operator formalism is introduced. Nuclear states and transitions are described by a nuclear collective model and making use of experimental data. Transition rates and total cross sections for NEEC followed by the radiative decay of the excited nucleus are calculated for various heavy-ion collision systems

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

Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

Science.gov (United States)

Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

2011-08-28

We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

Electronic structure and charge transfer excited states of endohedral fullerene containing electron donoracceptor complexes utilized in organic photovoltaics

Science.gov (United States)

Amerikheirabadi, Fatemeh

Organic Donor-Acceptor complexes form the main component of the organic photovoltaic devices (OPVs). The open circuit voltage of OPVs is directly related to the charge transfer excited state energies of these complexes. Currently a large number of different molecular complexes are being tested for their efficiency in photovoltaic devices. In this work, density functional theory as implemented in the NRLMOL code is used to investigate the electronic structure and related properties of these donor-acceptor complexes. The charge transfer excitation energies are calculated using the perturbative delta self-consistent field method recently developed in our group as the standard time dependent density functional approaches fail to accurately provide them. The model photovoltaics systems analyzed are as follows: Sc3N C 80--ZnTPP, Y3 N C80-- ZnTPP and Sc3 N C80-- ZnPc. In addition, a thorough analysis of the isolated donor and acceptor molecules is also provided. The studied acceptors are chosen from a class of fullerenes named trimetallic nitride endohedral fullerenes. These molecules have shown to possess advantages as acceptors such as long lifetimes of the charge-separated states.

Extremely confined gap surface-plasmon modes excited by electrons

DEFF Research Database (Denmark)

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

2014-01-01

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

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.

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

Science.gov (United States)

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

2017-08-01

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

Ultrafast electronic relaxation of excited state vitamin B12 in the gas phase

International Nuclear Information System (INIS)

Shafizadeh, Niloufar; Poisson, Lionel; Soep, Benoit

2008-01-01

The time evolution of electronically excited vitamin B 12 (cyanocobalamin) has been observed for the first time in the gas phase. It reveals an ultrafast decay to a state corresponding to metal excitation. This decay is interpreted as resulting from a ring to metal electron transfer. This opens the observation of the excited state of other complex biomimetic systems in the gas phase, the key to the characterisation of their complex evolution through excited electronic states

A technique for the measurement of electron attachment to short-lived excited species

International Nuclear Information System (INIS)

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

1990-01-01

A technique is described for the measurement of electron attachment to short-lived (approx-lt 10 -9 s) excited species. Preliminary results are presented for photoenhanced electron attachment to short-lived electronically-excited states of triethylamine molecules produced by laser two-photon excitation. The attachment cross sections for these excited states are estimated to be >10 -11 cm 2 and are ∼10 7 larger compared to those for the unexcited (ground-state) molecules. 8 refs., 4 figs

Calculation of electronic stopping power along glancing swift heavy ion tracks in perovskites using ab initio electron density data

Energy Technology Data Exchange (ETDEWEB)

Osmani, O; Duvenbeck, A; Akcoeltekin, E; Meyer, R; Schleberger, M [Department of Physics, University of Duisburg-Essen, D-47048 Duisburg (Germany); Lebius, H [CIMAP, blvd Henri Becquerel, 14070 Caen (France)], E-mail: marika.schleberger@uni-due.de

2008-08-06

In recent experiments the irradiation of insulators of perovskite type with swift (E{approx}100 MeV) heavy ions under glancing incidence has been shown to provide a unique means to generate periodically arranged nanodots at the surface. The physical origin of these patterns has been suggested as stemming from a highly anisotropic electron density distribution within the bulk. In order to show the relevance of the electron density distribution of the target we present a model calculation for the system Xe{sup 23+} {yields} SrTiO{sub 3} that is known to produce the aforementioned surface modifications. On the basis of the Lindhard model of electronic stopping, we employ highly-resolved ab initio electron density data to describe the conversion of kinetic energy into excitation energy along the ion track. The primary particle dynamics are obtained via integration of the Newtonian equations of motion that are governed by a space- and time-dependent frictional force originating from Lindhard stopping. The analysis of the local electronic stopping power along the ion track reveals a pronounced periodic structure. The periodicity length varies strongly with the particular choice of the polar angle of incidence and is directly correlated to the experimentally observed formation of periodic nanodots at insulator surfaces.

Excitation of high density surface plasmon polariton vortex array

Science.gov (United States)

Kuo, Chun-Fu; Chu, Shu-Chun

2018-06-01

This study proposes a method to excite surface plasmon polariton (SPP) vortex array of high spatial density on metal/air interface. A doughnut vector beam was incident at four rectangularly arranged slits to excite SPP vortex array. The doughnut vector beam used in this study has the same field intensity distribution as the regular doughnut laser mode, TEM01* mode, but a different polarization distribution. The SPP vortex array is achieved through the matching of both polarization state and phase state of the incident doughnut vector beam with the four slits. The SPP field distribution excited in this study contains stable array-distributed time-varying optical vortices. Theoretical derivation, analytical calculation and numerical simulation were used to discuss the characteristics of the induced SPP vortex array. The period of the SPP vortex array induced by the proposed method had only half SPPs wavelength. In addition, the vortex number in an excited SPP vortex array can be increased by enlarging the structure.

Electroluminescence from graphene excited by electron tunneling

International Nuclear Information System (INIS)

Beams, Ryan; Bharadwaj, Palash; Novotny, Lukas

2014-01-01

We use low-energy electron tunneling to excite electroluminescence in single layer graphene. Electrons are injected locally using a scanning tunneling microscope and the luminescence is analyzed using a wide-angle optical imaging system. The luminescence can be switched on and off by inverting the tip–sample bias voltage. The observed luminescence is explained in terms of a hot luminescence mechanism. (paper)

Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional

OpenAIRE

Joubert, Daniel P.

2011-01-01

The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic scaled external potential for the N-electron system.

Idempotent Dirac density matrix for ten-electron central field inhomogeneous electron liquids in terms of electron- and kinetic energy-densities

International Nuclear Information System (INIS)

March, N.H.

2006-08-01

A differential equation for the Dirac density matrix γ(r, r'), given ground-state electron- and kinetic energy-densities, has been derived by March and Suhai for one- and two-level occupancy. For ten-electron spin-compensated spherical systems, it is shown here that γ ≡ γ[ρ, t g ] where ρ and t g are electron- and kinetic energy-densities. The philosophy of March and Suhai is confirmed beyond two-level filling. An important byproduct of the present approach is an explicit expression for the one-body potential of DFT in terms of the p-shell electron density. (author)

Electron impact excitation of the lowest doublet and quartet core-excited autoionizing states in Rb atoms

International Nuclear Information System (INIS)

Borovik, A; Roman, V; Zatsarinny, O; Bartschat, K

2013-01-01

Electron impact excitation of the (4p 5 5s 2 ) 2 P 3/2,1/2 and (4p 5 4d5s) 4 P 1/2,3/2,5/2 autoionizing states in rubidium atoms was studied experimentally by measuring the ejected-electron excitation functions and theoretically by employing a fully relativistic Dirac B-spline R-matrix (close-coupling) model. The experimental data were collected in an impact energy range from the respective excitation thresholds up to 50 eV with an incident electron energy resolution of 0.2 eV and an observation angle of 54.7°. Absolute values of the excitation cross sections were obtained by normalizing to the theoretical predictions. The observed near-threshold resonance structures were also analysed by comparison with theory. For the 2 P 3/2,1/2 doublet states, a detailed analysis of the R-matrix results reveals that the most intense resonances are related to odd-parity negative-ion states with dominant configurations 4p 5 5s5p 2 and 4p 5 4d5s6s. The measured excitation functions for the 2 P 1/2 and 4 P J states indicate a noticeable cascade population due to the radiative decay from high-lying autoionizing states. A comparative analysis with similar data for other alkali atoms is also presented.

VUV Study of Electron-Pyrimidine Dissociative Excitation

Science.gov (United States)

Hein, Jeff; Al-Khazraji, Hajar; Tiessen, Collin; Lukic, Dragan; Trocchi, Joshuah; McConkey, William

2013-05-01

A crossed electron-gas beam system coupled to a VUV spectrometer has been used to investigate the dissociation of pyrimidine (C4H4N2) into excited atomic fragments in the electron-impact energy range from threshold to 375 eV. Data have been made absolute using Lyman- α from H2 as a secondary standard. The main features in the spectrum are the H Lyman series lines. The emission cross section of Lyman- α is measured to be (2.44 +/- 0.25) 10-18 cm2 at 100 eV impact energy. The probability of extracting C or N atoms from the ring is shown to be very small. Possible dissociation channels and excitation mechanisms in the parent molecule will be discussed. The authors thank NSERC (Canada) for financial support.

Density and mobility effects of the majority carriers in organic semiconductors under light excitation

Energy Technology Data Exchange (ETDEWEB)

Vagenas, N.; Giannopoulou, A.; Kounavis, P., E-mail: pkounavis@upatras.gr [Department of Electrical and Computer Engineering, University of Patras, 26504 Patra (Greece)

2015-01-21

This study demonstrates that the effect of light excitation on the density and the mobility of the majority carriers can be explored in organic semiconductors by modulated photocurrent spectroscopy. The spectra of phase and amplitude of the modulated photocurrent of pentacene films indicate a significant increase in the density of the photogenerated mobile holes (majority carriers). This increase is accompanied by a comparatively much smaller increase of the steady state photocurrent response which can be reconciled with a decrease in the mobility (μ) of holes. The decrease of μ is supported from an unusual increase of the Y/μ ratio of the out-of-phase modulated photocurrent (Y) signal to the mobility under light excitation. It is proposed that the mobile holes, which are generated from the dissociation of the light-created excitons more likely near the pentacene-substrate interface by electron trapping, populate grain boundaries charging them and producing a downward band bending. As a result, potential energy barriers are build up which limit the transport of holes interacting through trapping-detrapping with deep partially occupied traps in the charged grain boundaries. On the other hand, the transport of holes interacting through trapping-detrapping with empty traps is found unaffected.

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.

Electron-collision excitation cross section of the silver atom

International Nuclear Information System (INIS)

Krasavin, A.Y.; Kuchenev, A.N.; Smirnov, Y.M.

1983-01-01

The cross sections for direct excitation by electron collision were measured for fifteen transitions of the silver atom. For thirteen of these transitions the optical excitation functions were recorded, varying the energy of the exciting electrons from the threshold energy to 250 eV. The operating region of the spectrum was 2000--5500 A. The excitation cross sections of the two principal lines exceeded the excitation cross sections of all the remaining lines by more than an order of magnitude. Reabsorption of the resonance lines was detected from the change in the ratio of intensities of the lines at 3280.68 and 3382.89 A, and so their intensity has been corrected relative to the intensities of the nonreabsorbed lines. All radiative transitions, with the exception of resonance transitions, participate in cascade population of the lowest resonance levels, making it possible to determine the resulting direct excitation cross sections of the 5p 2 P/sub 1/2/ and 5p 2 P/sub 3/2/ levels from the ground state of the silver atom. The part played by cascade population of the resonance levels is not large and is 2 P/sub 3/2/ level, and 10% for the 5p 2 P/sub 1/2/ level, of the excitation cross sections of the corresponding resonance transitions

Anomalous evolution of Ar metastable density with electron density in high density Ar discharge

International Nuclear Information System (INIS)

Park, Min; Chang, Hong-Young; You, Shin-Jae; Kim, Jung-Hyung; Shin, Yong-Hyeon

2011-01-01

Recently, an anomalous evolution of argon metastable density with plasma discharge power (electron density) was reported [A. M. Daltrini, S. A. Moshkalev, T. J. Morgan, R. B. Piejak, and W. G. Graham, Appl. Phys. Lett. 92, 061504 (2008)]. Although the importance of the metastable atom and its density has been reported in a lot of literature, however, a basic physics behind the anomalous evolution of metastable density has not been clearly understood yet. In this study, we investigated a simple global model to elucidate the underlying physics of the anomalous evolution of argon metastable density with the electron density. On the basis of the proposed simple model, we reproduced the anomalous evolution of the metastable density and disclosed the detailed physics for the anomalous result. Drastic changes of dominant mechanisms for the population and depopulation processes of Ar metastable atoms with electron density, which take place even in relatively low electron density regime, is the clue to understand the result.

Correlated electron dynamics and memory in time-dependent density functional theory

International Nuclear Information System (INIS)

Thiele, Mark

2009-01-01

Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

Correlated electron dynamics and memory in time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Thiele, Mark

2009-07-28

Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

The effect of vibrationally excited nitrogen on the low-latitude ionosphere

Directory of Open Access Journals (Sweden)

B. Jenkins

1997-11-01

Full Text Available The first five vibrationally excited states of molecular nitrogen have been included in the Sheffield University plasmasphere ionosphere model. Vibrationally excited molecular nitrogen reacts much more strongly with atomic oxygen ions than ground-state nitrogen; this means that more O+ ions are converted to NO+ ions, which in turn combine with the electrons to give reduced electron densities. Model calculations have been carried out to investigate the effect of including vibrationally excited molecular nitrogen on the low-latitude ionosphere. In contrast to mid-latitudes, a reduction in electron density is seen in all seasons during solar maximum, the greatest effect being at the location of the equatorial trough.

Excitation of electrostatic ion cyclotron wave in electron beam plasma system

International Nuclear Information System (INIS)

Fukumura, Takashi; Takamoto, Teruo

1984-01-01

The electrostatic ion cyclotron waves excited in an electron beam plasma system was investigated. The excitation condition of the waves was calculated by using Harris type dispersion relation under some assumption, and its comparison with the experimental result was made. Beam plasma discharge is a kind of RF discharge, and it is caused by the waves generated by the interaction of electron beam with plasma. It was shown that electrostatic ion cyclotron waves seemed to be the most probable as excited waves. But the excitation mechanism of these waves has not been concretely investigated. In this study, the excitation condition of electrostatic ion cyclotron waves was calculated as described above. The experimental apparatus and the results of potential, electric field and ion saturation current in beam plasma, electron drift motion in azimuthal direction and the waves excited in beam plasma are reported. The frequency of oscillation observed in beam plasma corresponds to the harmonics or subharmonics of ion cyclotron frequency. The calculation of Harris type dispersion relation, the numerical calculation and the comparison of the experimental result with the calculated result are described. (Kako, I.)

Single Production of Excited Neutrino at Clic based Electron Photon Colliders

International Nuclear Information System (INIS)

Kirca, Z.

2004-01-01

The discovery of excited quarks and leptons, as predicted by composite models, would supply convincing evidence for substructure of fermions. Electron-photon interactions at very high energies provide ideal conditions to look for excited states of first generations offermions. In particular, in magnetic- transition coupling the electron to a gauge bo son would allow for single production of excited neutrinos (ν * ) through t-channel W boson exchange. In this work, (ν * ) production followed by the electroweak radiative decays ν * →νγ, ν * →eW, ν * →νZ is presented. The production cross sections and P T distributions of excited neutrino are studied for CLlC

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

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)

Thermodynamics of excited nuclei and nuclear level densities

International Nuclear Information System (INIS)

Ramamurthy, V.S.

1977-01-01

A review has been made of the different approaches that are being used for a theoretical calculation of nuclear level densities. It is pointed out that while the numerical calculations based on the partition function approach and shell model single particle level schemes have shed important insight into the influence of nuclear shell effects on level densities and its excitation energy dependence and have brought out the inadequacy of the conventional Bethe Formula, these calculations are yet to reach a level where they can be directly used for quantitative comparisons. Some of the important drawbacks of the numerical calculations are also discussed. In this context, a new semi-empirical level density formula is described which while retaining the simplicity of analytical formulae, takes into account nuclear shell effects in a more realistic manner. (author)

Thermal and optical excitation of trapped electrons in high-density polyethylene (HDPE) studied through positron annihilation

International Nuclear Information System (INIS)

Nahid, F.; Zhang, J.D.; Yu, T.F.; Ling, C.C.; Fung, S.; Beling, C.D.

2011-01-01

Positronium (Ps) formation in high-density polyethylene (HDPE) has been studied below the glass transition temperature. The formation probability increases with positron irradiation time due to an increasing number of inter-track trapped electrons becoming available for positron capture. The temperature variation of the saturated Ps level is discussed in different models. The quenching of trapped electrons by light has been studied and the optical de-trapping cross-section for different photon energies has been estimated over the visible region.

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

Transition densities with electron scattering

International Nuclear Information System (INIS)

Heisenberg, J.

1985-01-01

This paper reviews the ground state and transition charge densities in nuclei via electron scattering. Using electrons as a spectroscopic tool in nuclear physics, these transition densities can be determined with high precision, also in the nuclear interior. These densities generally ask for a microscopic interpretation in terms of contributions from individual nucleons. The results for single particle transitions confirm the picture of particle-phonon coupling. (Auth.)

F + centre generation in MgO crystals at high density of excitation by accelerated electrons of subthreshold energy

Science.gov (United States)

Annenkov, Y. M.; Surzhikov, A. P.; Surzhikov, V. P.; Pogrebnjak, A. D.

1981-07-01

Optical absorption spectra and the angular distribution of annihilated positrons in MgO crystals irradiated by subtreshold superdense electron pulses are measured. The experimental results obtained show the effective contribution of the creation mechanism of non-impact radiation defects in MgO crystals at the highest electron irradiation densities.

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.

Two-electron Rabi oscillations in real-time time-dependent density-functional theory

International Nuclear Information System (INIS)

Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M.

2014-01-01

We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S 0 state and the doubly-excited S 2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation

Electron-impact excitation of complex atoms and ions

International Nuclear Information System (INIS)

Burke, P.G.; Burke, V.M.; Dunseath, K.M.

1994-01-01

A new R-matrix approach for calculating cross sections and rate coefficients for electron-impact excitation of complex atoms and ions is described. This approach, based on an expansion of the total wavefunction in target configurations rather than in individual target states and taking advantage of the special status of the scattered electron in the collisional wavefunction, enables the angular integrals to be performed very much more efficiently than hitherto. It also enables electron correlation effects in the target and in the electron-target collision complex to be treated consistently, eliminating pseudo-resonances which have caused serious difficulties in some earlier work. A major new program package RMATRIX II has been written that implements this approach and, as an example, electron-impact excitation of Fe 2+ is considered where the four target configurations 3d 6 , 3d 5 4s, 3d 5 4p and 3d 5 4d are retained in the expansion of the total wavefunction. RMATRIX II is compared with the standard R-matrix program package and is found to be much more efficient showing that accurate electron scattering calculations involving complex targets, such as the astrophysically important low ionization stages of iron-peak elements, are now possible. (author)

Self-excitation of microwave oscillations in plasma-assisted slow-wave oscillators by an electron beam with a movable focus

Science.gov (United States)

Bliokh, Yu. P.; Nusinovich, G. S.; Shkvarunets, A. G.; Carmel, Y.

2004-10-01

Plasma-assisted slow-wave oscillators (pasotrons) operate without external magnetic fields, which makes these devices quite compact and lightweight. Beam focusing in pasotrons is provided by ions, which appear in the device due to the impact ionization of a neutral gas by beam electrons. Typically, the ionization time is on the order of the rise time of the beam current. This means that, during the rise of the current, beam focusing by ions becomes stronger. Correspondingly, a beam of electrons, which was initially diverging radially due to the self-electric field, starts to be focused by ions, and this focus moves towards the gun as the ion density increases. This feature makes the self-excitation of electromagnetic (em) oscillations in pasotrons quite different from practically all other microwave sources where em oscillations are excited by a stationary electron beam. The process of self-excitation of em oscillations has been studied both theoretically and experimentally. It is shown that in pasotrons, during the beam current rise the amount of current entering the interaction space and the beam coupling to the em field vary. As a result, the self-excitation can proceed faster than in conventional microwave sources with similar operating parameters such as the operating frequency, cavity quality-factor and the beam current and voltage.

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.

Plasma excitation processes in flue gas simulated with Monte Carlo electron dynamics

Energy Technology Data Exchange (ETDEWEB)

Tas, M.A.; Veldhuizen, E.M. van; Rutgers, W.R. [Eindhoven University of Technology (Netherlands). Div. of Electrical Energy Systems

1997-06-07

The excitation of gas molecules in flue gas by electron impact is calculated with a Monte Carlo (MC) algorithm for electron dynamics in partially ionized gases. The MC algorithm is straightforward for any mixture of molecules for which cross sections are available. Electron drift is simulated in the first case for homogeneous electric fields and in the second case for secondary electrons which are produced by electron-beam irradiation. The electron energy distribution function {epsilon}-bar{sub {theta}}, V-bar{sub d}, {lambda}-bar, the energy branching and the rate of excitation are calculated for standard gas mixtures of Ar-N{sub 2}, O{sub 2} and H{sub 2}O. These fundamental process parameters are needed for the study of reactions to remove NO{sub x} from flue gas. The calculated results indicate that the production of highly excited molecules in the high electric field of a streamer corona discharge has an efficiency similar to that of electron-beam irradiation. (author)

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.

Electron collisions and internal excitation in stored molecular ion beams

International Nuclear Information System (INIS)

Buhr, H.

2006-01-01

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 + 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 + 2 , which is used to investigate the effects of collisions with electrons and residual gas species. The low-energy DR of HD + 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.)

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.)

New formalism for determining excitation spectra of many-body systems

International Nuclear Information System (INIS)

Saito, S.; Zhang, S.B.; Louie, S.G.; Cohen, M.L.

1990-01-01

We present a new general formalism for determining the excitation spectrum of interacting many-body systems. The basic assumption is that the number of the excitations is equal to the number of sites. Within this approximation, it is shown that the density-density response functions with two different pure-imaginary energies determine the excitation spectrum. The method is applied to the valence electrons of sodium clusters of differing sizes in the time-dependent local-density approximation (TDLDA). A jellium-sphere background model is used for the ion cores. The excitation spectra obtained in this way represent well the excitation spectra given by the full TDLDA calculation along the real energy axis. Important collective modes are reproduced very well

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.

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.

Fingerprint-based structure retrieval using electron density.

Science.gov (United States)

Yin, Shuangye; Dokholyan, Nikolay V

2011-03-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

Nuclear quantum effects on the nonadiabatic decay mechanism of an excited hydrated electron

Science.gov (United States)

Borgis, Daniel; Rossky, Peter J.; Turi, László

2007-11-01

We present a kinetic analysis of the nonadiabatic decay mechanism of an excited state hydrated electron to the ground state. The theoretical treatment is based on a quantized, gap dependent golden rule rate constant formula which describes the nonadiabatic transition rate between two quantum states. The rate formula is expressed in terms of quantum time correlation functions of the energy gap and of the nonadiabatic coupling. These gap dependent quantities are evaluated from three different sets of mixed quantum-classical molecular dynamics simulations of a hydrated electron equilibrated (a) in its ground state, (b) in its first excited state, and (c) on a hypothetical mixed potential energy surface which is the average of the ground and the first excited electronic states. The quantized, gap dependent rate results are applied in a phenomenological kinetic equation which provides the survival probability function of the excited state electron. Although the lifetime of the equilibrated excited state electron is computed to be very short (well under 100fs), the survival probability function for the nonequilibrium process in pump-probe experiments yields an effective excited state lifetime of around 300fs, a value that is consistent with the findings of several experimental groups and previous theoretical estimates.

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

Excitation-energy-dependent resonances in x-ray emissions under near-threshold electron excitation of the Ce 3d and 4d levels

International Nuclear Information System (INIS)

Chamberlain, M.B.; Baun, W.L.

1975-01-01

Soft x-ray appearance potential spectra of the 3d and 4d levels of polycrystalline cerium metal are reported in this paper. Resonant x-ray emissions are observed when the electron-excitation energy sweeps through the ionization energies of the 3d and 4d levels. The resonant x rays excited at the 3d-level onsets are considerably more intense, and are excited at a lower electron-excitation energy than the 3d-series characteristic x rays. In the neighborhood of the 4d-electron thresholds, four line-like structures extend to approx.8 eV below the 4d-electron binding energies, while two broad and more intense structures occur above the 4d onsets, with the largest one reaching a peak intensity at 12 eV above the 4d thresholds. The resonant emissions apparently arise from the decay of threshold-excited states which are bound to the inner vacancy and have core configurations nd 9 4f 3 , (n=3,4). The exchange interaction between the three 4f electrons and the respective d-orbital vacancy spreads the 4d-threshold structures over a 20 eV range of excitation energies and the 3d-threshold structures over a much smaller range

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...

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

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.

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.

Bosonic excitations and electron pairing in an electron-doped cuprate superconductor

Science.gov (United States)

Wang, M. C.; Yu, H. S.; Xiong, J.; Yang, Y.-F.; Luo, S. N.; Jin, K.; Qi, J.

2018-04-01

By applying ultrafast optical spectroscopy to electron-doped La1.9Ce0.1CuO4 ±δ , we discern a bosonic mode of electronic origin and provide the evolution of its coupling with the charge carriers as a function of temperature. Our results show that it has the strongest coupling strength near Tc and can fully account for the superconducting pairing. This mode can be associated with the two-dimensional antiferromagnetic spin correlations emerging below a critical temperature T† larger than Tc. Our work may help to establish a quantitative relation between bosonic excitations and superconducting pairing in electron-doped cuprates.

Electron-helium S-wave model benchmark calculations. II. Double ionization, single ionization with excitation, and double excitation

Science.gov (United States)

Bartlett, Philip L.; Stelbovics, Andris T.

2010-02-01

The propagating exterior complex scaling (PECS) method is extended to all four-body processes in electron impact on helium in an S-wave model. Total and energy-differential cross sections are presented with benchmark accuracy for double ionization, single ionization with excitation, and double excitation (to autoionizing states) for incident-electron energies from threshold to 500 eV. While the PECS three-body cross sections for this model given in the preceding article [Phys. Rev. A 81, 022715 (2010)] are in good agreement with other methods, there are considerable discrepancies for these four-body processes. With this model we demonstrate the suitability of the PECS method for the complete solution of the electron-helium system.

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

Science.gov (United States)

Li, Zhendong; Liu, Wenjian

2016-06-14

Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

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.

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

Influence of the excited states on the electron-energy distribution function in low-pressure microwave argon plasmas

International Nuclear Information System (INIS)

Yanguas-Gil, A.; Cotrino, J.; Gonzalez-Elipe, A.R.

2005-01-01

In this work the influence of the excited states on the electron-energy distribution function has been determined for an argon microwave discharge at low pressure. A collisional-radiative model of argon has been developed taking into account the most recent experimental and theoretical values of argon-electron-impact excitation cross sections. The model has been solved along with the electron Boltzmann equation in order to study the influence of the inelastic collisions from the argon excited states on the electron-energy distribution function. Results show that under certain conditions the excited states can play an important role in determining the shape of the distribution function and the mean kinetic energy of the electrons, deplecting the high-energy tail due to inelastic processes from the excited states, especially from the 4s excited configuration. It has been found that from the populations of the excited states an excitation temperature can be defined. This excitation temperature, which can be experimentally determined by optical emission spectroscopy, is lower than the electron kinetic temperature obtained from the electron-energy distribution function

High-frequency emissions during the propagation of an electron beam in a high-density plasma

International Nuclear Information System (INIS)

Lalita and Tripathi, V.K.

1988-01-01

A relativistic annular electron beam passing through a high-density plasma excites Langmuir waves via Cerenkov interaction. The Langmuir waves are backscattered off ions via nonlinear ion Landau damping. At moderately high amplitudes these waves are parametrically up-converted by the beam into high-frequency electromagnetic radiation, as observed in some recent experiments. A nonlocal theory of this process is developed in a cylindrical geometry. It is seen that the growth rate of the Langmuir wave scales as one-third power of beam density. The growth rate of parametric instability scales as one-fourth power of beam density and the square root of beam thickness

Statistical theory of electron densities

International Nuclear Information System (INIS)

Pratt, L.R.; Hoffman, G.G.; Harris, R.A.

1988-01-01

An optimized Thomas--Fermi theory is proposed which retains the simplicity of the original theory and is a suitable reference theory for Monte Carlo density functional treatments of condensed materials. The key ingredient of the optimized theory is a neighborhood sampled potential which contains effects of the inhomogeneities in the one-electron potential. In contrast to the traditional Thomas--Fermi approach, the optimized theory predicts a finite electron density in the vicinity of a nucleus. Consideration of the example of an ideal electron gas subject to a central Coulomb field indicates that implementation of the approach is straightforward. The optimized theory is found to fail completely when a classically forbidden region is approached. However, these circumstances are not of primary interest for calculations of interatomic forces. It is shown how the energy functional of the density may be constructed by integration of a generalized Hellmann--Feynman relation. This generalized Hellmann--Feynman relation proves to be equivalent to the variational principle of density functional quantum mechanics, and, therefore, the present density theory can be viewed as a variational consequence of the constructed energy functional

Excitation energy and angular momentum dependence of the nuclear level densities

International Nuclear Information System (INIS)

Razavi, R.; Kakavand, T.; Behkami, A. N.

2007-01-01

We have investigated the excitation energy (E) dependence of nuclear level density for Bethe formula and constant temperature model. The level density parameter aa nd the back shifted energy from the Bethe formula are obtained by fitting the complete level schemes. Also the level density parameters from the constant temperature model have been determined for several nuclei. we have shown that the microscopic theory provides more precise information on the nuclear level densities. On the other hand, the spin cut-off parameter and effective moment of inertia are determined by studying of the angular momentum (J) dependence of the nuclear level density, and effective moment of inertia is compared with rigid body value.

Transition matrices and orbitals from reduced density matrix theory

Energy Technology Data Exchange (ETDEWEB)

Etienne, Thibaud [Université de Lorraine – Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); Unité de Chimie Physique Théorique et Structurale, Université de Namur, Rue de Bruxelles 61, 5000 Namur (Belgium)

2015-06-28

In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.

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

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

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.)

Parametric excitation of electron Bernstein waves by radio waves in the ionosphere and its possible consequence for airglow

Energy Technology Data Exchange (ETDEWEB)

Kumar, Ashok; Tripathi, V K [Department of Physics, Indian Institute of Technology Delhi, New Delhi-110016 (India)

2007-06-07

A high power radio wave, launched into the polar ionosphere at angle {theta} with the earth's magnetic field from a ground-based transmitter in the vicinity of twice the electron cyclotron frequency (2.75 MHz), is reported to create an airglow at an effective radiated power (ERP) = 10 MW. We interpret this result as a consequence of parametric decay of the radio wave into an electron Bernstein wave (EBW) and an ion acoustic wave (IAW). The oscillatory velocity of electrons due to the pump couples with the density perturbation due to the IAW to produce a current, driving the Bernstein mode. The latter, in connection with the pump, exerts a ponderomotive force on electrons, driving the IAW. The growth rate of the parametric instability is maximum for {theta} = 0. At the same time, for any given value of {theta}, the growth rate increases with b(=k{sub 1}{sup 2}v{sub th}{sup 2}/2{omega}{sub c}{sup 2}) and attains a maximum around b {approx} 2, then falls gradually. The EBW produces energetic electrons via cyclotron damping. These electrons collide with the neutral atoms of the plasma to excite them to higher energy states. As the excited atoms return to lower energy states, they radiate in the visible.

Parametric excitation of electron Bernstein waves by radio waves in the ionosphere and its possible consequence for airglow

International Nuclear Information System (INIS)

Kumar, Ashok; Tripathi, V K

2007-01-01

A high power radio wave, launched into the polar ionosphere at angle θ with the earth's magnetic field from a ground-based transmitter in the vicinity of twice the electron cyclotron frequency (2.75 MHz), is reported to create an airglow at an effective radiated power (ERP) = 10 MW. We interpret this result as a consequence of parametric decay of the radio wave into an electron Bernstein wave (EBW) and an ion acoustic wave (IAW). The oscillatory velocity of electrons due to the pump couples with the density perturbation due to the IAW to produce a current, driving the Bernstein mode. The latter, in connection with the pump, exerts a ponderomotive force on electrons, driving the IAW. The growth rate of the parametric instability is maximum for θ = 0. At the same time, for any given value of θ, the growth rate increases with b(=k 1 2 v th 2 /2ω c 2 ) and attains a maximum around b ∼ 2, then falls gradually. The EBW produces energetic electrons via cyclotron damping. These electrons collide with the neutral atoms of the plasma to excite them to higher energy states. As the excited atoms return to lower energy states, they radiate in the visible

Spatial profiles of electron and metastable atom densities in positive polarity fast ionization waves sustained in helium

International Nuclear Information System (INIS)

Weatherford, Brandon R.; Barnat, E. V.; Xiong, Zhongmin; Kushner, Mark J.

2014-01-01

Fast ionization waves (FIWs), often generated with high voltage pulses over nanosecond timescales, are able to produce large volumes of ions and excited states at moderate pressures. The mechanisms of FIW propagation were experimentally and computationally investigated to provide insights into the manner in which these large volumes are excited. The two-dimensional structure of electron and metastable densities produced by short-pulse FIWs sustained in helium were measured using laser-induced fluorescence and laser collision-induced fluorescence diagnostics for times of 100–120 ns after the pulse, as the pressure was varied from 1 to 20 Torr. A trend of center-peaked to volume-filling to wall-peaked electron density profiles was observed as the pressure was increased. Instantaneous FIW velocities, obtained from plasma-induced emission, ranged from 0.1 to 3 × 10 9  cm s −1 , depending on distance from the high voltage electrode and pressure. Predictions from two-dimensional modeling of the propagation of a single FIW correlated well with the experimental trends in electron density profiles and wave velocity. Results from the model show that the maximum ionization rate occurs in the wavefront, and the discharge continues to propagate forward after the removal of high voltage from the powered electrode due to the potential energy stored in the space charge. As the pressure is varied, the radial distribution of the ionization rate is shaped by changes in the electron mean free path, and subsequent localized electric field enhancement at the walls or on the centerline of the discharge.

Communication: satisfying fermionic statistics in the modeling of open time-dependent quantum systems with one-electron reduced density matrices.

Science.gov (United States)

Head-Marsden, Kade; Mazziotti, David A

2015-02-07

For an open, time-dependent quantum system, Lindblad derived the most general modification of the quantum Liouville equation in the Markovian approximation that models environmental effects while preserving the non-negativity of the system's density matrix. While Lindblad's modification is correct for N-electron density matrices, solution of the Liouville equation with a Lindblad operator causes the one-electron reduced density matrix (1-RDM) to violate the Pauli exclusion principle. Consequently, after a short time, the 1-RDM is not representable by an ensemble N-electron density matrix (not ensemble N-representable). In this communication, we derive the necessary and sufficient constraints on the Lindbladian matrix within the Lindblad operator to ensure that the 1-RDM remains N-representable for all time. The theory is illustrated by considering the relaxation of an excitation in several molecules F2, N2, CO, and BeH2 subject to environmental noise.

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

International Nuclear Information System (INIS)

Hübner, Olaf; Hornung, Julius; Himmel, Hans-Jörg

2015-01-01

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

Excitation of vibrational quanta in furfural by intermediate-energy electrons

Science.gov (United States)

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

2015-12-01

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.

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.

Excitation of vibrational quanta in furfural by intermediate-energy electrons

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.

2015-01-01

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

Electronic-excitation induced radiation damage in glasses

Energy Technology Data Exchange (ETDEWEB)

Vigouroux, J P

1985-01-01

In order to understand the microscopic nature of radiation induced defects in insulators, we have studied localization of negative and positive charges in amorphous and monocrystalline SiO2. The behaviour of these charges is linked to creation of point defects by electronic excitation. The role of intense electric fields under irradiation is pointed out.

Solar corona electron density distribution

International Nuclear Information System (INIS)

Esposito, P.B.; Edenhofer, P.; Lueneburg, E.

1980-01-01

Three and one-half months of single-frequency (f= 0 2.2 x 10 9 Hz) time delay data (earth-to-spacecraft and return signal travel time) were acquired from the Helios 2 spacecraft around the time of its solar occupation (May 16, 1976). Following the determination of the spacecraft trajectory the excess time delay due to the integrated effect of free electrons along the signal's ray path could be separated and modeled. An average solar corona, equatorial, electron density profile, during solar minimum, was deduced from time delay measurements acquired within 5--60 solar radii (R/sub S/) of the sun. As a point of reference, at 10 R/sub S/ from the sun we find an average electron density of 4500 el cm -3 . However, there appears to be an asymmtry in the electron density as the ray path moved from the west (preoccultation) to east (post-occulation) solar limb. This may be related to the fact that during entry into occulation the heliographic latitude of the ray path (at closes approach to the sun) was about 6 0 , whereas during exit it became -7 0 . The Helios electron density model is compared with similar models deduced from a variety of different experimental techniques. Within 5--20 R/sub S/ of the sun the models separate according to solar minimum or maximum conditions; however, anomalies are evident

Hyperspherical approach to double-electron excitation of He by fast-ion impact

International Nuclear Information System (INIS)

Moribayashi, K.; Hino, K.; Matsuzawa, M.; Kimura, M.

1991-01-01

Double-electron-excitation processes of He atoms by proton, antiproton, and C 6+ -ion impact have been theoretically investigated using the second-order Born approximation and the close-coupling method in the energy regime of MeV/u. The semiclassical impact-parameter method with a straight-line-trajectory approximation is employed to describe the collision processes. Hyperspherical wave functions are adopted to take full account of the strongly correlated motion of two atomic electrons in He. For proton and antiproton impact, it is found that the first-order mechanism dominates for excitation to the (2s2p) 1 Po excited state, while the second-order processes play a significant role in excitation to the (2s2s) 1 Se, (2p2p) 1 Se, and (2p2p) 1 De excited states at a few MeV/u. It should be noted that the doubly excited (2s2p) 1 Po state plays an important role as an intermediate state in these second-order processes in addition to the singly excited 1s2p 1 Po state. It is also found that the difference for the double-electron-excitation processes by proton impact and by antiproton impact is much smaller than that for the double-ionization processes in this energy range. For the C 6+ -ion impact, higher-order mechanisms play more important roles at a few MeV/u. The excitation mechanism is also discussed based on the classification scheme of the correlation quantum numbers, which enables us to obtain a more direct physical insight into the collision mechanism

Extended two-temperature model for ultrafast thermal response of band gap materials upon impulsive optical excitation

Energy Technology Data Exchange (ETDEWEB)

Shin, Taeho [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Samsung Advanced Institute of Technology, Suwon 443-803 (Korea, Republic of); Teitelbaum, Samuel W.; Wolfson, Johanna; Nelson, Keith A., E-mail: kanelson@mit.edu [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Kandyla, Maria [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens 116-35 (Greece)

2015-11-21

Thermal modeling and numerical simulations have been performed to describe the ultrafast thermal response of band gap materials upon optical excitation. A model was established by extending the conventional two-temperature model that is adequate for metals, but not for semiconductors. It considers the time- and space-dependent density of electrons photoexcited to the conduction band and accordingly allows a more accurate description of the transient thermal equilibration between the hot electrons and lattice. Ultrafast thermal behaviors of bismuth, as a model system, were demonstrated using the extended two-temperature model with a view to elucidating the thermal effects of excitation laser pulse fluence, electron diffusivity, electron-hole recombination kinetics, and electron-phonon interactions, focusing on high-density excitation.

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.)

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.)

Ab initio study on electron excitation and electron transfer in tryptophan-tyrosine system

International Nuclear Information System (INIS)

Tong Jing; Li Xiangyuan

2002-01-01

In this article, ab initio calculation has been performed to evaluate the transition energy of electronic excitation in tryptophan and tyrosine by using semiempirical molecular orbital method AM1 and complete active space self-consistent field method. The solvent effect has been considered by means of the conductor-like screening model. After geometric optimizations of isolated tryptophan and tyrosine, and their corresponding radicals and cations, reaction heat of these electron transfer reactions have been obtained by the means of complete active space self-consistent field method. The transition energies from the ground state, respectively, to the lowest excited state and to the lowest triplet state of these two amino acids are also calculated and compared with the experimentally observed values. The ionization potential and electron affinity are also calculated for tryptophan and tyrosine employing Koopmans' theorem and ab initio calculation. Compared with the experimental measurements, the theoretical results are found satisfactory. Theoretical results give good explanations on the experimental phenomena that N 3 · can preferably oxide the side chain of tryptophan residue and then the electron transfer from tyrosine residue to tryptophan residue follows in peptides involving tryptophan and tyrosine

[Electron transfer, ionization, and excitation in atomic collisions

International Nuclear Information System (INIS)

1992-01-01

Fundamental processes of electron transfer, ionization, and excitation in ion-atom and ion-ion collisions are studied. Attention is focussed on one- and two-electron systems and, more recently, quasi-one-electron systems whose electron-target-ion core can be accurately modeled by one-electron potentials. The basic computational approaches can then be taken with few, if any, approximations, and the underlying collisional mechanisms can be more clearly revealed. At intermediate collision energies (e.g., proton energies for p-He + collisions on the order of 100 kilo-electron volts), many electronic states are strongly coupled during the collision, a coupled-state approach, such as a coupled-Sturmian-pseudostate approach, is appropriate. At higher collision energies (million electron-volt energies) the coupling is weaker with, however, many more states being coupled together, so that high-order perturbation theory is essential

Dynamic correlation of photo-excited electrons: Anomalous levels induced by light–matter coupling

Energy Technology Data Exchange (ETDEWEB)

Jiang, Xiankai [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Huai, Ping, E-mail: huaiping@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China); Song, Bo, E-mail: bosong@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China)

2014-04-01

Nonlinear light–matter coupling plays an important role in many aspects of modern physics, such as spectroscopy, photo-induced phase transition, light-based devices, light-harvesting systems, light-directed reactions and bio-detection. However, excited states of electrons are still unclear for nano-structures and molecules in a light field. Our studies unexpectedly present that light can induce anomalous levels in the electronic structure of a donor–acceptor nanostructure with the help of the photo-excited electrons transferring dynamically between the donor and the acceptor. Furthermore, the physics underlying is revealed to be the photo-induced dynamical spin–flip correlation among electrons. These anomalous levels can significantly enhance the electron current through the nanostructure. These findings are expected to contribute greatly to the understanding of the photo-excited electrons with dynamic correlations, which provides a push to the development and application of techniques based on photosensitive molecules and nanostructures, such as light-triggered molecular devices, spectroscopic analysis, bio-molecule detection, and systems for solar energy conversion.

Electronic excitations and their effect on the interionic forces in simulations of radiation damage in metals

International Nuclear Information System (INIS)

Race, C P; Mason, D R; Sutton, A P

2009-01-01

Using time-dependent tight-binding simulations of radiation damage cascades in a model metal we directly investigate the nature of the excitations of a system of quantum mechanical electrons in response to the motion of a set of classical ions. We furthermore investigate the effect of these excitations on the attractive electronic forces between the ions. We find that the electronic excitations are well described by a Fermi-Dirac distribution at some elevated temperature, even in the absence of the direct electron-electron interactions that would be required in order to thermalize a non-equilibrium distribution. We explain this result in terms of the spectrum of characteristic frequencies of the ionic motion. Decomposing the electronic force into four well-defined components within the basis of instantaneous electronic eigenstates, we find that the effect of accumulated excitations in weakening the interionic bonds is mostly (95%) accounted for by a thermal model for the electronic excitations. This result justifies the use of the simplifying assumption of a thermalized electron system in simulations of radiation damage with an electronic temperature dependence and in the development of temperature-dependent classical potentials.

Electronic excitations and their effect on the interionic forces in simulations of radiation damage in metals.

Science.gov (United States)

Race, C P; Mason, D R; Sutton, A P

2009-03-18

Using time-dependent tight-binding simulations of radiation damage cascades in a model metal we directly investigate the nature of the excitations of a system of quantum mechanical electrons in response to the motion of a set of classical ions. We furthermore investigate the effect of these excitations on the attractive electronic forces between the ions. We find that the electronic excitations are well described by a Fermi-Dirac distribution at some elevated temperature, even in the absence of the direct electron-electron interactions that would be required in order to thermalize a non-equilibrium distribution. We explain this result in terms of the spectrum of characteristic frequencies of the ionic motion. Decomposing the electronic force into four well-defined components within the basis of instantaneous electronic eigenstates, we find that the effect of accumulated excitations in weakening the interionic bonds is mostly (95%) accounted for by a thermal model for the electronic excitations. This result justifies the use of the simplifying assumption of a thermalized electron system in simulations of radiation damage with an electronic temperature dependence and in the development of temperature-dependent classical potentials.

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.

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

Science.gov (United States)

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

2011-02-03

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

Partial level density of the n-quasiparticle excitations in the nuclei of the 40≤A≤200 region

International Nuclear Information System (INIS)

Sukhovoj, A.M.; Khitrov, V.A.

2005-01-01

Level density and radiative strength functions are obtained from the analysis of two-step cascades intensities following the thermal neutron capture. The data on level density are approximated by the sum of the partial level densities corresponding to n-quasiparticle excitations. The most probable values of the collective enhancement factor of the level density are found together with the thresholds of the next Cooper nucleons pair breaking. These data allow one to calculate the level density of practically any nucleus in given spin window in the framework of model concepts, taking into account all known nuclear excitation types. The presence of an approximation results discrepancy with theoretical statements specifies the necessity of rather essentially developing the level density models. It also indicates the possibilities to obtain the essentially new information on nucleon correlation functions of the excited nucleus from the experiment

Soft-x-ray emission and the local p-type partial density of electronic states in Y2O3: Experiment and theory

International Nuclear Information System (INIS)

Mueller, D.R.; Ederer, D.L.; van Ek, J.; OBrien, W.L.; Dong, Q.Y.; Jia, J.; Callcott, T.A.

1996-01-01

Photon-excited yttrium M IV,V , and electron-excited oxygen K x-ray emission spectra for yttrium oxide are presented. It is shown that, as in the case of yttrium metal, the decay of M IV vacancies does not contribute substantially to the oxide M IV,V emission. The valence emission is interpreted in a one-electron picture as a measure of the local p-type partial density of states. The yttrium and oxygen valence emission bands are very similar and strongly resemble published photoelectron spectra. Using local-density approximation electronic structure calculations, we show that the broadening of the Y-4p signal in yttrium oxide relative to Y metal are due to two inequivalent yttrium sites in Y 2 O 3 . Features present in the oxide, but not the metal spectrum, are the result of overlap (hybridization) between the Y-4p wave function and states in the oxygen 2s subband. copyright 1996 The American Physical Society

Laterally excited flexible tanks with nonuniform density liquid

International Nuclear Information System (INIS)

Tang, Yu

1996-01-01

A study of the dynamic responses of flexible tanks containing nonuniform liquid under horizontal base excitations is presented. The system considered is an upright, circular cylindrical tank filled with an incompressible and inviscid liquid in which the density increases with the liquid depth. Only the impulsive components of response are considered in this study since the convective components can be computed by considering the tank to be rigid. It is shown in this study that for tanks with height-to-radius ratios between 0.3 and 1.2, the response quantities may be estimated utilizing the rigid tank solutions. Also, it is found that the pressure distribution along the tank wall is not sensitive to the detailed distribution function of the liquid density, and that the base shear and moments for the tank with nonuniform liquid can be estimated conservatively by assuming that the tank is filled with an equivalent uniform liquid density that preserves the total liquid weight. Finally, a simple equation for evaluating the fundamental natural frequency of the system is proposed

Nuclear-excited Feshbach resonances in the electron scattering from hydrogen halides

International Nuclear Information System (INIS)

Knoth, G.; Gote, M.; Radle, M.; Jung, K.; Ehrhardt, H.

1989-01-01

The energy dependences of the differential cross sections for the electron impact excitation of the higher vibrational levels (v=2 and v=3) of HF and HCl have been measured. Besides the threshold peak a resonance structure has been observed in the v=3 excitation functions of HF below the cusp structure at the opening of the v=4 channel. This resonance structure is the first experimental proof for the existence of the nuclear-excited Feshbach resonances which are interpreted to be the origin of the threshold peaks in the vibrational excitation channels

Linear-algebraic approach to electronic excitation of atoms and molecules by electron impact

International Nuclear Information System (INIS)

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

1983-01-01

A linear-algebraic method, based on an integral equations formulation, is applied to the excitation of atoms and molecules by electron impact. Various schemes are devised for treating the one-electron terms that sometimes cause instabilities when directly incorporated into the solution matrix. These include introducing Lagrange undetermined multipliers and correlation terms. Good agreement between the method and other computational techniques is obtained for electron scattering for hydrogenic and Li-like atomic ions and for H 2 + in two- to five-state close-coupling calculations

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)

Excited baryon program at the Bonn electron stretcher accelerator ELSA

International Nuclear Information System (INIS)

Menze, D.

1989-01-01

The Bonn electron stretcher accelerator ELSA is the first of a new generation of continuous beam machines in the GeV region. It is qualified for experiments with tagged photons and with polarized electrons on polarized nucleons to investigate the electromagnetic properties of excited baryon resonances

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.

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

Electron excitation coefficients of neutral and ionic levels of krypton in Townsend discharges

International Nuclear Information System (INIS)

Malovic, G.N.; Strinic, A.I.; Petrovic, Z.Lj.; Sadeghi, N.

2006-01-01

In this paper, we present experimental results for excitation coefficients of krypton atoms to several Kr and Kr + excited levels for E/N (electric field to gas particle number density ratio usually in units of Townsend, 1 Td = 10 -21 V m 2 ) values from 7 x 10 -20 V m 2 to above 1 x 10 -17 V m 2 . The data have been obtained in two different parallel plate self-sustained Townsend discharge drift tubes. The spatial distribution of the emission intensities were recorded and then normalized to give excitation coefficients at the anode, by using the electron flux at this point. The values of these coefficients are placed on an absolute scale by using a standard tungsten ribbon lamp calibrated against a primary blackbody radiation standard. The ionization rates at different E/N are obtained from the spatial emission profiles. The data for atomic krypton levels 2p 2 , 2p 3 , 2p 5 , 2p 6 , 2p 7 , 2p 8 , 3p 5 and 3p 6 (in Paschen notation) were converted to excitation coefficients by using quenching coefficients from the literature. The emission coefficients of eight 4s 2 4p 4 ( 3 P)5p levels of Kr + have also been measured for E/N values from about 1 x 10 -18 V m 2 up to nearly 8 x 10 -18 V m 2

Spectral density of oscillator with bilinear stiffness and white noise excitation

DEFF Research Database (Denmark)

Rüdinger, Finn; Krenk, Steen

2003-01-01

The power spectral density of an oscillator with bilinear stiffness excited by Gaussian white noise is considered. A method originally proposed by Krenk and Roberts [J Appl Mech 66 (1999) 225] relying on slowly changing energy for lightly damped systems is applied. In this method an approximate...

Excitation dependence of resonance line self-broadening at different atomic densities

OpenAIRE

Li, Hebin; Sautenkov, Vladimir A.; Rostovtsev, Yuri V.; Scully, Marlan O.

2009-01-01

We study the dipole-dipole spectral broadening of a resonance line at high atomic densities when the self-broadening dominates. The selective reflection spectrum of a weak probe beam from the interface of the cell window and rubidium vapor are recorded in the presence of a far-detuned pump beam. The excitation due to the pump reduces the self-broadening. We found that the self-broadening reduction dependence on the pump power is atomic density independent. These results provide experimental e...

Damage generation by electronic excitations in crystalline metals

International Nuclear Information System (INIS)

Dunlop, A.; Lesueur, D.

1992-01-01

This paper will give a rapid overview of the main experimental results concerning the effects of high electronic energy deposition in metallic targets and present a tentative model based on the Coulomb explosion mechanism. More detailed reviews have been made recently concerning both the experiments and the theoretical model. High levels of localized energy deposition in electronic excitation are easily obtained using GeV heavy ions which during their slowing-down typically transfer a few keV/A to the electronic system of the target and a few eV/A in elastic collisions with target nuclei. In insulators and organic materials, it is well-known that both slowing-down processes contribute to damage creation, whereas in metals it has been claimed for a long time that the sole nuclear collisions are involved in damage processes. Although this last assertion remains true for some metals such as Cu, Ag, W, Cu 3 Au...[2], high levels of electronic excitation can induce a partial annealing of the defects resulting from nuclear collisions in Fe, Ni, Nb, Pt..., lead to additional defect creation in Fe, Co, Zr, Ti...[2] or even to phase transformations in NiZr 2 [5], Ni 3 B [6], NiTi [7], Ti [8]... In the following, we shall only focus on the last two effects. (author). 15 refs

Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

Energy Technology Data Exchange (ETDEWEB)

Ruiz Ruiz, J.; White, A. E. [MIT-Plasma Science and Fusion Center, Cambridge, Massachusetts 02139 (United States); Ren, Y.; Guttenfelder, W.; Kaye, S. M.; Leblanc, B. P.; Mazzucato, E. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Lee, K. C. [National Fusion Research Institute, Daejeon (Korea, Republic of); Domier, C. W. [University of California at Davis, Davis, California 95616 (United States); Smith, D. R. [University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Yuh, H. [Nova Photonics, Inc., Princeton, New Jersey 08540 (United States)

2015-12-15

Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which is shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.

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

The EMP excitation of radiation by the pulsed relativistic electron beam

Energy Technology Data Exchange (ETDEWEB)

Balakirev, V A; Sidelnikov, G L [Kharkov Inst. of Physics and Technology (Russian Federation)

1997-12-31

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.

State-specific transport properties of electronically excited Ar and C

Science.gov (United States)

Istomin, V. A.; Kustova, E. V.

2018-05-01

In the present study, a theoretical model of state-resolved transport properties in electronically excited atomic species developed earlier is applied to argon and carbon atomic species. It is shown that for Ar and C, similarly to the case of atomic nitrogen and oxygen, the Slater-like models can be applied to calculate diameters of electronically excited atoms. Using the Slater-like model it is shown that for half-filled N (2 px1py1pz1) and full-filled Ar (3 px2py2pz2) electronic shells the growth of atomic radius goes slowly compared to C (2 px1py1) and O (2 px2py1pz1). The effect of collision diameters on the transport properties of Ar and C is evaluated. The influence of accounted number of electronic levels on the transport coefficients is examined for the case of Boltzmann distributions over electronic energy levels. It is emphasized that in the temperature range 1000-14000 K, for Boltzmann-like distributions over electronic states the number of accounted electronic levels do not influence the transport coefficients. Contrary to this, for higher temperatures T > 14000 K this effect becomes of importance, especially for argon.

Nonequilibrium excitations and transport of Dirac electrons in electric-field-driven graphene

Science.gov (United States)

Li, Jiajun; Han, Jong E.

2018-05-01

We investigate nonequilibrium excitations and charge transport in charge-neutral graphene driven with dc electric field by using the nonequilibrium Green's-function technique. Due to the vanishing Fermi surface, electrons are subject to nontrivial nonequilibrium excitations such as highly anisotropic momentum distribution of electron-hole pairs, an analog of the Schwinger effect. We show that the electron-hole excitations, initiated by the Landau-Zener tunneling with a superlinear I V relation I ∝E3 /2 , reaches a steady state dominated by the dissipation due to optical phonons, resulting in a marginally sublinear I V with I ∝E , in agreement with recent experiments. The linear I V starts to show the sign of current saturation as the graphene is doped away from the Dirac point, and recovers the semiclassical relation for the saturated velocity. We give a detailed discussion on the nonequilibrium charge creation and the relation between the electron-phonon scattering rate and the electric field in the steady-state limit. We explain how the apparent Ohmic I V is recovered near the Dirac point. We propose a mechanism where the peculiar nonequilibrium electron-hole creation can be utilized in a infrared device.

The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

Science.gov (United States)

Ferreira, Lizé-Mari; Eaby, Alan; Dillen, Jan

2017-12-15

The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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.

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

International Nuclear Information System (INIS)

Song, Yin; Hellmann, Christoph; Stingelin, Natalie; Scholes, Gregory D.

2015-01-01

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

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.

Density-dependent electron scattering in photoexcited GaAs

DEFF Research Database (Denmark)

Mics, Zoltán; D'’Angio, Andrea; Jensen, Søren A.

2013-01-01

—In a series of systematic optical pump - terahertz probe experiments we study the density-dependent electron scattering rate in photoexcited GaAs in a large range of carrier densities. The electron scattering time decreases by as much as a factor of 4, from 320 to 60 fs, as the electron density...

Electrical field excitation in non-uniform plasma by a modulated electron beam

International Nuclear Information System (INIS)

Anisimov, I.O.; Borisov, O.A.

2000-01-01

Excitation of electric fields due to a modulated electron beam in a warm non-uniform plasma is treated for weak beams in warm plasma. It is shown that the maximum electric field magnitude that is reached near the local plasma resonance point depends significantly on the direction of the electron stream motion. In collisional plasma the magnitude of the Langmuir wave that propagates to the subcritical plasma also depends on the direction of the electron stream motion. The motion of the modulated electron stream front results in beatings between oscillations on the modulation frequency and on the local electron plasma frequencies at the initial moment. Later these beatings damp in the supercritical plasma, whereas in the subcritical plasma they are transformed into spatial beatings between the field of the modulated electron stream and the excited Langmuir wave. (orig.)

Harvesting multiple electron-hole pairs generated through plasmonic excitation of Au nanoparticles.

Science.gov (United States)

Kim, Youngsoo; Smith, Jeremy G; Jain, Prashant K

2018-05-07

Multi-electron redox reactions, although central to artificial photosynthesis, are kinetically sluggish. Amidst the search for synthetic catalysts for such processes, plasmonic nanoparticles have been found to catalyse multi-electron reduction of CO 2 under visible light. This example motivates the need for a general, insight-driven framework for plasmonic catalysis of such multi-electron chemistry. Here, we elucidate the principles underlying the extraction of multiple redox equivalents from a plasmonic photocatalyst. We measure the kinetics of electron harvesting from a gold nanoparticle photocatalyst as a function of photon flux. Our measurements, supported by theoretical modelling, reveal a regime where two-electron transfer from the excited gold nanoparticle becomes prevalent. Multiple electron harvesting becomes possible under continuous-wave, visible-light excitation of moderate intensity due to strong interband transitions in gold and electron-hole separation accomplished using a hole scavenger. These insights will help expand the utility of plasmonic photocatalysis beyond CO 2 reduction to other challenging multi-electron, multi-proton transformations such as N 2 fixation.

Dual structure in the charge excitation spectrum of electron-doped cuprates

Science.gov (United States)

Bejas, Matías; Yamase, Hiroyuki; Greco, Andrés

2017-12-01

Motivated by the recent resonant x-ray scattering (RXS) and resonant inelastic x-ray scattering (RIXS) experiments for electron-doped cuprates, we study the charge excitation spectrum in a layered t -J model with the long-range Coulomb interaction. We show that the spectrum is not dominated by a specific type of charge excitations, but by different kinds of charge fluctuations, and is characterized by a dual structure in the energy space. Low-energy charge excitations correspond to various types of bond-charge fluctuations driven by the exchange term (J term), whereas high-energy charge excitations are due to usual on-site charge fluctuations and correspond to plasmon excitations above the particle-hole continuum. The interlayer coupling, which is frequently neglected in many theoretical studies, is particularly important to the high-energy charge excitations.

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

Creation of excitations and defects in insulating materials by high-current-density electron beams of nanosecond pulse duration

International Nuclear Information System (INIS)

Vaisburd, D.I.; Evdokimov, K.E.

2005-01-01

The paper is concerned with fast and ultra-fast processes in insulating materials under the irradiation by a high-current-density electron beam of a nanosecond pulse duration. The inflation process induced by the interaction of a high-intensity electron beam with a dielectric is examined. The ''instantaneous'' distribution of non-ionizing electrons and holes is one of the most important stages of the process. Ionization-passive electrons and holes make the main contribution to many fast processes with a characteristic time in the range 10 -14 /10 -12 s: high-energy conductivity, intraband luminescence, etc. A technique was developed for calculation of the ''instantaneous'' distribution of non-ionizing electrons and holes in a dielectric prior to electron-phonon relaxation. The following experimental effects are considered: intraband luminescence, coexistence of intraband electron luminescence and band-to-band hole luminescence in CsI, high energy conductivity; generation of mechanical fields and their interaction with cracks and dislocations. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electron density and gas density measurements in a millimeter-wave discharge

Energy Technology Data Exchange (ETDEWEB)

Schaub, S. C., E-mail: sschaub@mit.edu; Hummelt, J. S.; Guss, W. C.; Shapiro, M. A.; Temkin, R. J. [Plasma Science and Fusion Center, Massachusetts Institute of Technology 167 Albany St., Bldg. NW16, Cambridge, Massachusetts 02139 (United States)

2016-08-15

Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

Electron density and gas density measurements in a millimeter-wave discharge

International Nuclear Information System (INIS)

Schaub, S. C.; Hummelt, J. S.; Guss, W. C.; Shapiro, M. A.; Temkin, R. J.

2016-01-01

Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

Electronic excited states and relaxation dynamics in polymer heterojunction systems

Science.gov (United States)

Ramon, John Glenn Santos

, we examine the effect of the nanoscale interfacial morphology and solvation on the electronic excited states of TFB/F8BT. Here, we employ time-dependent density functional theory (TD-DFT) to investigate the relevant excited states of two stacking configurations. We show that the calculated states agree with the excited states responsible for the experimentally observed emission peaks and that these states are blue shifted relative to those of the isolated chain. Furthermore, slight lateral shifts in the stacking orientation not only shift the excited state energies; more importantly, they alter the nature of these states altogether. Lastly, we see that solvation greatly stabilizes the charge-transfer states.

Continuum corrections to the level density and its dependence on excitation energy, n-p asymmetry, and deformation

International Nuclear Information System (INIS)

Charity, R.J.; Sobotka, L.G.

2005-01-01

In the independent-particle model, the nuclear level density is determined from the neutron and proton single-particle level densities. The single-particle level density for the positive-energy continuum levels is important at high excitation energies for stable nuclei and at all excitation energies for nuclei near the drip lines. This single-particle level density is subdivided into compound-nucleus and gas components. Two methods are considered for this subdivision: In the subtraction method, the single-particle level density is determined from the scattering phase shifts. In the Gamov method, only the narrow Gamov states or resonances are included. The level densities calculated with these two methods are similar; both can be approximated by the backshifted Fermi-gas expression with level-density parameters that are dependent on A, but with very little dependence on the neutron or proton richness of the nucleus. However, a small decrease in the level-density parameter is predicted for some nuclei very close to the drip lines. The largest difference between the calculations using the two methods is the deformation dependence of the level density. The Gamov method predicts a very strong peaking of the level density at sphericity for high excitation energies. This leads to a suppression of deformed configurations and, consequently, the fission rate predicted by the statistical model is reduced in the Gamov method

Dynamics of electron solvation in methanol: Excited state relaxation and generation by charge-transfer-to-solvent

International Nuclear Information System (INIS)

Elkins, Madeline H.; Williams, Holly L.; Neumark, Daniel M.

2015-01-01

The charge-transfer-to-solvent dynamics (CTTS) and excited state relaxation mechanism of the solvated electron in methanol are studied by time-resolved photoelectron spectroscopy on a liquid methanol microjet by means of two-pulse and three-pulse experiments. In the two-pulse experiment, CTTS excitation is followed by a probe photoejection pulse. The resulting time-evolving photoelectron spectrum reveals multiple time scales characteristic of relaxation and geminate recombination of the initially generated electron which are consistent with prior results from transient absorption. In the three-pulse experiment, the relaxation dynamics of the solvated electron following electronic excitation are measured. The internal conversion lifetime of the excited electron is found to be 130 ± 40 fs, in agreement with extrapolated results from clusters and the non-adiabatic relaxation mechanism

Dynamics of electron solvation in methanol: Excited state relaxation and generation by charge-transfer-to-solvent

Science.gov (United States)

Elkins, Madeline H.; Williams, Holly L.; Neumark, Daniel M.

2015-06-01

The charge-transfer-to-solvent dynamics (CTTS) and excited state relaxation mechanism of the solvated electron in methanol are studied by time-resolved photoelectron spectroscopy on a liquid methanol microjet by means of two-pulse and three-pulse experiments. In the two-pulse experiment, CTTS excitation is followed by a probe photoejection pulse. The resulting time-evolving photoelectron spectrum reveals multiple time scales characteristic of relaxation and geminate recombination of the initially generated electron which are consistent with prior results from transient absorption. In the three-pulse experiment, the relaxation dynamics of the solvated electron following electronic excitation are measured. The internal conversion lifetime of the excited electron is found to be 130 ± 40 fs, in agreement with extrapolated results from clusters and the non-adiabatic relaxation mechanism.

Dynamics of electron solvation in methanol: Excited state relaxation and generation by charge-transfer-to-solvent

Energy Technology Data Exchange (ETDEWEB)

Elkins, Madeline H.; Williams, Holly L. [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Neumark, Daniel M. [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

2015-06-21

The charge-transfer-to-solvent dynamics (CTTS) and excited state relaxation mechanism of the solvated electron in methanol are studied by time-resolved photoelectron spectroscopy on a liquid methanol microjet by means of two-pulse and three-pulse experiments. In the two-pulse experiment, CTTS excitation is followed by a probe photoejection pulse. The resulting time-evolving photoelectron spectrum reveals multiple time scales characteristic of relaxation and geminate recombination of the initially generated electron which are consistent with prior results from transient absorption. In the three-pulse experiment, the relaxation dynamics of the solvated electron following electronic excitation are measured. The internal conversion lifetime of the excited electron is found to be 130 ± 40 fs, in agreement with extrapolated results from clusters and the non-adiabatic relaxation mechanism.

Quantum analysis in the transition process to excited state of an oxygen molecule induced by electron collisions; Denshi shototsu ni tomonau sanso bunshi ni okeru reiki jotai sen`i no ryoshironteki kaiseki

Energy Technology Data Exchange (ETDEWEB)

Ishimaru, K. [Gifu National College of Technology, Gifu (Japan); Okazaki, K. [Tokyo Inst. of Technology, Tokyo (Japan)

1996-06-25

For understanding of fundamental chemical reactions under a highly non equilibrium condition which is quite often used in plasma processing, the relevant atomic and molecular processes must be clarified. In this study, an analysis of the transition process to the excited state of an oxygen molecule induced by electron collisions in the oxygen plasma has been carried out. First, the electron density distribution in an oxygen molecule has been calculated using the extended Huckel molecular orbital method. Then, the electron potential energy distribution in the transition process to the excited state has been estimated. The electron behavior has been calculated using the estimated unidimensional electron potential energy distribution and unsteady quantum mechanics. As a result, the transition process to the excited state of an oxygen molecule induced by electron collisions and its conditions have been clarified qualitatively. 9 refs., 9 figs.

Dissociative excitation of lithium atom in electron collisions with LiBr molecules

International Nuclear Information System (INIS)

Smirnov, Yu.M.

1998-01-01

Effective cross sections of the lithium atom dissociative excitation in electron collisions with the LiBr molecules are measured. The measurement error equals 5-12%. The optical functions of the lithium atom dissociative excitation are calculated on the basis of the data obtained

CL 19: Anisotropy of the electron diffraction from femtosecond Laser excited Bismuth

International Nuclear Information System (INIS)

Zhou, P.; Ligges, M.; Streubuehr, C.; Brazda, Th.; Payer, Th.; Meyer zu Heringdorf, F.; Horn-von Hoegen, M.; Von der Linde, D.

2010-01-01

We report an electron diffraction experiment in Bi in which a linearly polarized E g optical phonon mode is detected after excitation of the material by a femtosecond laser pulse. Bismuth is a semimetal with rhombohedral crystal structure with two atoms in the unit cell. There are two types of optical phonon modes: (i) The totally symmetric A 1g mode which corresponds to a displacement of the atoms along the trigonal (111) direction, and (ii) the doubly degenerate E g mode which represents a motion in the plane perpendicular to (111). The A 1g mode can be coherently excited both by displacive excitation (DE) and by impulsive stimulated Raman scattering (ISRS). Symmetry properties prevent DE of E g modes leaving ISRS as a likely excitation mechanism. We performed time resolved electron diffraction experiments on femtosecond laser excited Bi membranes of 15 nm thickness which were grown on a NaCl crystal and detached by floating in water. The experimental setup is described elsewhere. The fundamental laser beam (800 nm) was used for the excitation of the Bi films. The films had a crystalline structure with the (111) axis perpendicular to the surface. The electron beam passed perpendicular to the surface through the film. In this geometry the diffraction pattern is insensitive to atomic displacements along the (111) direction, i.e. insensitive to A 1g phonon modes. On the other hand, the excitation of E g modes corresponding to atomic displacements in the plane normal to (111) decreases the intensity of particular diffraction orders. The individual cycles of the E g vibrations (duration 475 fs) could not be resolved because our time resolution about 700 fs was not sufficient. In our experiment excitation beam with a fluence of 1 mJ/cm 2 and variable linear polarization was incident from the backside at an angle of 40 degrees (counter propagating electron and laser beam). The diffraction patterns were recorded as a function of the delay time between laser pump and

Electron spectroscopy studies of argon K-shell excitation and vacancy cascades

International Nuclear Information System (INIS)

Southworth, S.H.; MacDonald, M.A.; LeBrun, T.; Azuma, Y.; Cooper, J.W.

1995-01-01

Electron spectroscopy combined with tunable synchrotron radiation has been used for studies of Ar K-shell excitation and vacancy decay processes. In addition, electrons and fluorescent X-rays have been recorded in coincidence to select subsets of the ejected electron spectra. Examples are presented for Ar 1s photoelectrons and KLL and LMM Auger spectra

Optical excitation cross-sections for electron collisions with atoms and molecules

International Nuclear Information System (INIS)

McConkey, J.W.; Univ. of Windsor, Ontario)

1983-01-01

A brief review of the status of absolute electron-impact excitation cross-section measurements for atoms and molecules is presented. Some of the reasons for the wide discrepancies which exist in the published data are discussed. Tables are presented of recent publications in the field which are not included in the J.I.L.A. compilations. A tabular compilation of the existing data for e-impact on H 2 O is also given and discussed. Some recent experiments of particular interest to the development of the theory of electron-molecule excitation are mentioned. 112 references, 3 figures, 3 tables

Electron emission in the Auger neutralization of a spin-polarized He+ ion embedded in a free electron gas

International Nuclear Information System (INIS)

Juaristi, J.I.; Alducin, M.; Diez Muino, R.; Roesler, M.

2005-01-01

Results are presented for the energy distribution and spin polarization of the electrons excited during the Auger neutralization of a spin polarized He + ion embedded in a paramagnetic free electron gas. The screening of the He + ion is calculated using density functional theory within the local spin density approximation. The Auger rates, the energy distribution and the spin polarization of the excited electrons are obtained using the Fermi golden rule. The transport of the electrons is calculated within the Boltzmann transport equation formalism. The spin-polarization of the initially excited electrons is very high (>70%) and parallel to that of the electron bound to the He + ion. Nevertheless, the emitted electrons show a much lower degree of polarization, mainly in the low energy range, due to the creation of the unpolarized cascade of secondaries in the transport process

Behavior of Excited Argon Atoms in Inductively Driven Plasmas

International Nuclear Information System (INIS)

HEBNER, GREGORY A.; MILLER, PAUL A.

1999-01-01

Laser induced fluorescence has been used to measure the spatial distribution of the two lowest energy argon excited states, 1s 5 and 1s 4 , in inductively driven plasmas containing argon, chlorine and boron trichloride. The behavior of the two energy levels with plasma conditions was significantly different, probably because the 1s 5 level is metastable and the 1s 4 level is radiatively coupled to the ground state but is radiation trapped. The argon data is compared with a global model to identify the relative importance of processes such as electron collisional mixing and radiation trapping. The trends in the data suggest that both processes play a major role in determining the excited state density. At lower rfpower and pressure, excited state spatial distributions in pure argon were peaked in the center of the discharge, with an approximately Gaussian profile. However, for the highest rfpowers and pressures investigated, the spatial distributions tended to flatten in the center of the discharge while the density at the edge of the discharge was unaffected. The spatially resolved excited state density measurements were combined with previous line integrated measurements in the same discharge geometry to derive spatially resolved, absolute densities of the 1s 5 and 1s 4 argon excited states and gas temperature spatial distributions. Fluorescence lifetime was a strong fi.mction of the rf power, pressure, argon fraction and spatial location. Increasing the power or pressure resulted in a factor of two decrease in the fluorescence lifetime while adding Cl 2 or BCl 3 increased the fluorescence lifetime. Excited state quenching rates are derived from the data. When Cl 2 or BCl 3 was added to the plasma, the maximum argon metastable density depended on the gas and ratio. When chlorine was added to the argon plasma, the spatial density profiles were independent of chlorine fraction. While it is energetically possible for argon excited states to dissociate some of the

The coupling of condensed matter excitations to electron probes

International Nuclear Information System (INIS)

Ritchie, R.H.

1988-01-01

Aspects of coupling of a classical electron with bulk and surface excitations in condensed matter have been sketched. Some considerations of a self-energy approach to the complete quantal treatment of this coupling have been given. 19 refs., 3 figs

Excitation of surface and volume plasmons in a metal nanosphere by fast electrons

Energy Technology Data Exchange (ETDEWEB)

Gildenburg, V. B., E-mail: gil@appl.sci-nnov.ru; Kostin, V. A.; Pavlichenko, I. A. [University of Nizhny Novgorod, Nizhny Novgorod 603950 (Russian Federation); Institute of Applied Physics, Russian Academy of Sciences, Nizhny Novgorod 603950 (Russian Federation)

2016-03-15

Collective multipole oscillations (surface and volume plasmons) excited in a metal nanosphere by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk (dielectric) losses traditionally taken into account, the surface and radiative ones are also considered as the physical mechanisms responsible for the plasmon damping. The second and third mechanisms are found to be essential for the surface plasmons (at small or large cluster radii, respectively) and depend very differently on the multipole mode order. The differential equations are obtained which describe the temporal evolution of every particular mode as that one of a linear oscillator excited by the given external force, and the electron energy loss spectra are calculated. The changes in spectrum shape with the impact parameter and with the electron passage time are analyzed; the first of them is found to be in good enough agreement with the data of scanning transmission electron microscopy experiments. It is shown that, in the general case, a pronounced contribution to the formation of the loss spectrum is given by the both surface and volume plasmons with low and high multipole indices. In particular, at long electron passage time, the integral (averaged over the impact parameter) loss spectrum which is calculated for the free-electron cluster model contains two main peaks: a broad peak from merging of many high-order multipole resonances of the surface plasmons and a narrower peak of nearly the same height from merged volume plasmons excited by the electrons that travel through the central region of the cluster. Comparatively complex dependences of the calculated excitation coefficients and damping constants of various plasmons on the order of the excited multipole result in wide diversity of possible types of the loss spectrum even for the same cluster material and should be taken into account in interpretation of corresponding

Calculation of excited vector meson electron widths using QCD sum rules

International Nuclear Information System (INIS)

Geshkenbein, B.V.

1984-01-01

The sum rules are suggested which allow one to calculate the electron widths of excited vector mesons of the PSI, UPSILON, rho meson family assuming the values of their masses to be known. The calculated values of the electron widths agree with experiment

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.

Density induced crossover of electron mobilities in fluid C3 hydrocarbons; liquid phase behavior

International Nuclear Information System (INIS)

Gee, N.; Freeman, G.R.

1980-01-01

At n = 2 x 10 20 mol/cm 3 in the saturated vapors, the density normalized mobility (μn) of electrons equalled 2.4 x 10 23 mol/cmVs in cyclopropane, 1.5 x 10 23 in propane and 5.4 x 10 22 in propene. In cyclopropane and propene μn decreased due to quasilocalization at n > 4 x 10 20 mol/cm 3 . In propane quasilocalization occurred at n > 8 x 10 20 mol/cm 3 . The more extensive quasilocalization in cyclopropane caused mobilities to be lower than those in propane at the same density when the densities were greater than 1.3 x 10 21 mol/cm 3 . In propylene, μn remained below those in the other compounds at all gas densities. In the liquid phase the mobilities were affected more by the changes of temperature than by those of density. The mobilities at a given temperature decreased in the order propane > propene > cyclopropane. It is curious that the electron traps are deeper in cyclopropane than in propene. The energies of both thermal and optical excitation of solvated electrons may be expressed by equations of the form E 0 = E(0) - aT over considerable ranges of temperature T. The thermal value of a/E(0) is 1.7 x 10 -3 K -1 in many hydrocarbons, estimated from the mobilities. The equivalent ratio of the optical parameters also equals 1.7 x 10 -3 K -1 in ethers and in ammonia. (author)

Differential cross sections for electron-impact vibrational-excitation of tetrahydrofuran at intermediate impact energies

Energy Technology Data Exchange (ETDEWEB)

Do, T. P. T. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); School of Education, Can Tho University, Campus II, 3/2 Street, Xuan Khanh, Ninh Kieu, Can Tho City (Viet Nam); Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Konovalov, D. A.; White, R. D. [College of Science, Technology and Engineering, James Cook University, Townsville (Australia); Brunger, M. J., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Jones, D. B., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia)

2015-03-28

We report differential cross sections (DCSs) for electron-impact vibrational-excitation of tetrahydrofuran, at intermediate incident electron energies (15-50 eV) and over the 10°-90° scattered electron angular range. These measurements extend the available DCS data for vibrational excitation for this species, which have previously been obtained at lower incident electron energies (≤20 eV). Where possible, our data are compared to the earlier measurements in the overlapping energy ranges. Here, quite good agreement was generally observed where the measurements overlapped.

New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters

Science.gov (United States)

Closser, Kristina Danielle

This thesis presents new developments in excited state electronic structure theory. Contrasted with the ground state, the electronically excited states of atoms and molecules often are unstable and have short lifetimes, exhibit a greater diversity of character and are generally less well understood. The very unusual excited states of helium clusters motivated much of this work. These clusters consist of large numbers of atoms (experimentally 103--109 atoms) and bands of nearly degenerate excited states. For an isolated atom the lowest energy excitation energies are from 1s → 2s and 1s → 2 p transitions, and in clusters describing the lowest energy band minimally requires four states per atom. In the ground state the clusters are weakly bound by van der Waals interactions, however in the excited state they can form well-defined covalent bonds. The computational cost of quantum chemical calculations rapidly becomes prohibitive as the size of the systems increase. Standard excited-state methods such as configuration interaction singles (CIS) and time-dependent density functional theory (TD-DFT) can be used with ≈100 atoms, and are optimized to treat only a few states. Thus, one of our primary aims is to develop a method which can treat these large systems with large numbers of nearly degenerate excited states. Additionally, excited states are generally formed far from their equilibrium structures. Vertical excitations from the ground state induce dynamics in the excited states. Thus, another focus of this work is to explore the results of these forces and the fate of the excited states. Very little was known about helium cluster excited states when this work began, thus we first investigated the excitations in small helium clusters consisting of 7 or 25 atoms using CIS. The character of these excited states was determined using attachment/detachment density analysis and we found that in the n = 2 manifold the excitations could generally be interpreted as

Wigner-like crystallization of Anderson-localized electron systems with low electron densities

CERN Document Server

Slutskin, A A; Pepper, M

2002-01-01

We consider an electron system under conditions of strong Anderson localization, taking into account interelectron long-range Coulomb repulsion. We establish that at sufficiently low electron densities and sufficiently low temperatures the Coulomb electron interaction brings about ordering of the Anderson-localized electrons into a structure that is close to an ideal (Wigner) crystal lattice, provided the dimension of the system is > 1. This Anderson-Wigner glass (AWG) is a new macroscopic electron state that, on the one hand, is beyond the conventional Fermi glass concept, and on the other hand, qualitatively differs from the known 'plain' Wigner glass (inherent in self-localized electron systems) in that the random slight electron displacements from the ideal crystal sites essentially depend on the electron density. With increasing electron density the AWG is found to turn into the plain Wigner glass or Fermi glass, depending on the width of the random spread of the electron levels. It is shown that the res...

Total photoionization cross-sections of excited electronic states by the algebraic diagrammatic construction-Stieltjes-Lanczos method.

Science.gov (United States)

Ruberti, M; Yun, R; Gokhberg, K; Kopelke, S; Cederbaum, L S; Tarantelli, F; Averbukh, V

2014-05-14

Here, we extend the L2 ab initio method for molecular photoionization cross-sections introduced in Gokhberg et al. [J. Chem. Phys. 130, 064104 (2009)] and benchmarked in Ruberti et al. [J. Chem. Phys. 139, 144107 (2013)] to the calculation of total photoionization cross-sections of molecules in electronically excited states. The method is based on the ab initio description of molecular electronic states within the many-electron Green's function approach, known as algebraic diagrammatic construction (ADC), and on the application of Stieltjes-Chebyshev moment theory to Lanczos pseudospectra of the ADC electronic Hamiltonian. The intermediate state representation of the dipole operator in the ADC basis is used to compute the transition moments between the excited states of the molecule. We compare the results obtained using different levels of the many-body theory, i.e., ADC(1), ADC(2), and ADC(2)x for the first two excited states of CO, N2, and H2O both at the ground state and the excited state equilibrium or saddle point geometries. We find that the single excitation ADC(1) method is not adequate even at the qualitative level and that the inclusion of double electronic excitations for description of excited state photoionization is essential. Moreover, we show that the use of the extended ADC(2)x method leads to a substantial systematic difference from the strictly second-order ADC(2). Our calculations demonstrate that a theoretical modelling of photoionization of excited states requires an intrinsically double excitation theory with respect to the ground state and cannot be achieved by the standard single excitation methods with the ground state as a reference.

Watching excitons move: the time-dependent transition density matrix

Science.gov (United States)

Ullrich, Carsten

2012-02-01

Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

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

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)

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)].

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

Analyticity of the density of electronic wavefunctions

DEFF Research Database (Denmark)

Fournais, Søren; Hoffmann-Ostenhof, Maria; Hoffmann-Ostenhof, Thomas

2004-01-01

We prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in R^3 away from the nuclei.......We prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in R^3 away from the nuclei....

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

Energy Technology Data Exchange (ETDEWEB)

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp [Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602 (Japan); Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602 (Japan)

2016-09-07

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

Electron densities in planetary nebulae

International Nuclear Information System (INIS)

Stanghellini, L.; Kaler, J.B.

1989-01-01

Electron densities for 146 planetary nebulae have been obtained for analyzing a large sample of forbidden lines by interpolating theoretical curves obtained from solutions of the five-level atoms using up-to-date collision strengths and transition probabilities. Electron temperatures were derived from forbidden N II and/or forbidden O III lines or were estimated from the He II 4686 A line strengths. The forbidden O II densities are generally lower than those from forbidden Cl III by an average factor of 0.65. For data sets in which forbidden O II and forbidden S II were observed in common, the forbidden O II values drop to 0.84 that of the forbidden S II, implying that the outermost parts of the nebulae might have elevated densities. The forbidden Cl II and forbidden Ar IV densities show the best correlation, especially where they have been obtained from common data sets. The data give results within 30 percent of one another, assuming homogeneous nebulae. 106 refs

Resonant Electron capture for be-like ions with K- and L- shell excitations

International Nuclear Information System (INIS)

Hanafy, H.

2005-01-01

Resonant electron capture in electron-ion collisions is known as dielectronic recombination (DR). It was proved that, DR dominants usually over radiative recombination (RR) at high energy. Since 1980's, DR is considered a very important process in thermal plasma. The DR is an effective process in self-cooling and ionization balance as well as plasma modeling. Experimental works are still carried out to understand the trends of DR process. In the present work, DR cross sections are calculated for Be-like ions with K- and L- shell excitations. It is found that, DR cross sections increase as the effective charge (Zeff) increases for both types of excitations. DR rates coefficient in case of L-shell excitation is found to be five times larger than that of K-shell excitation

Alpha particle emission as a probe of the level density in highly excited A∼200 nuclei

International Nuclear Information System (INIS)

Fabris, D.; Fioretto, E.; Viesti, G.; Cinausero, M.; Gelli, N.; Hagel, K.; Lucarelli, F.; Natowitz, J.B.; Nebbia, G.; Prete, G.; Wada, R.

1994-01-01

The alpha particle emission from 90 to 140 MeV 19 F+ 181 Ta fusion-evaporation reactions has been studied. The comparisons of the experimental spectral shapes and multiplicities with statistical model predictions indicate a need to use an excitation energy dependent level-density parameter a=A/K in which K increases with excitation energy. This increase is more rapid than that in lower mass nuclei. The effect of this change in level density on the prescission multiplicities in fission is significant

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

Wakefield excitation in plasma resonator by a sequence of relativistic electron bunches

International Nuclear Information System (INIS)

Kiselev, V.A.; Linnik, A.F.; Mirny, V.I.; Onishchenko, I.N.; Uskov, V.V.

2008-01-01

Wakefield excitation in a plasma resonator by a sequence of relativistic electron bunches with the purpose to increase excited field amplitude in comparison to waveguide case is experimentally investigated. A sequence of short electron bunches is produced by the linear resonant accelerator. Plasma resonator is formed at the beam-plasma discharge in rectangular metal waveguide filled with gas and closed by metal foil at entrance and movable short-circuited plunger at exit. Measurements of wakefield amplitude are performed showing considerably higher wakefield amplitude for resonator case

Electron impact excitation of copper atoms

International Nuclear Information System (INIS)

Stumpf, B.J.

1993-01-01

The optical excitation function method has been used in a crossed atom and electron beam arrangement to measure the electron impact cross section of the copper 4 2 P → 4 2 S resonance lines (324.8, 327.4 nm) from threshold (3.8 eV) to 8 eV. Relative experimental cross section data are normalized at an energy of 1000 eV with respect to first Born theory that includes the 4 2 S → 4 2 P resonance transition with an oscillator strength of 0.652 and cascading from the (3d 10 nd) 2 D states with n = 4, hor-ellipsis 10. The measured Cu 4 2 S 4 → 4 2 P cross section is compared with recent theoretical calculations in close-coupling approximation. Very good agreement is found with the ten-state close-coupling theory of Scheibner

Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

KAUST Repository

Körzdörfer, Thomas

2014-11-18

Density functional theory (DFT) and its time-dependent extension (TD-DFT) are powerful tools enabling the theoretical prediction of the ground- and excited-state properties of organic electronic materials with reasonable accuracy at affordable computational costs. Due to their excellent accuracy-to-numerical-costs ratio, semilocal and global hybrid functionals such as B3LYP have become the workhorse for geometry optimizations and the prediction of vibrational spectra in modern theoretical organic chemistry. Despite the overwhelming success of these out-of-the-box functionals for such applications, the computational treatment of electronic and structural properties that are of particular interest in organic electronic materials sometimes reveals severe and qualitative failures of such functionals. Important examples include the overestimation of conjugation, torsional barriers, and electronic coupling as well as the underestimation of bond-length alternations or excited-state energies in low-band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation of conjugation. The delocalization error for systems and functionals of interest can be quantified by allowing for fractional occupation of the highest occupied molecular orbital. It can be minimized by using long-range corrected hybrid functionals and a nonempirical tuning procedure for the range-separation parameter.We then review the benefits and drawbacks of using tuned long-range corrected hybrid functionals for the description of the ground and excited states of π-conjugated systems. In particular, we show that this approach provides for robust and efficient means of characterizing the electronic couplings in organic mixed-valence systems, for the calculation of accurate torsional barriers at the polymer limit, and for the

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

Science.gov (United States)

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

2016-03-01

We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C5H4O2). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C5H4O2. 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.

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.

Excitation of Ion Cyclotron Waves by Ion and Electron Beams in Compensated-current System

Science.gov (United States)

Xiang, L.; Wu, D. J.; Chen, L.

2018-04-01

Ion cyclotron waves (ICWs) can play important roles in the energization of plasma particles. Charged particle beams are ubiquitous in space, and astrophysical plasmas and can effectively lead to the generation of ICWs. Based on linear kinetic theory, we consider the excitation of ICWs by ion and electron beams in a compensated-current system. We also investigate the competition between reactive and kinetic instabilities. The results show that ion and electron beams both are capable of generating ICWs. For ICWs driven by ion beams, there is a critical beam velocity, v bi c , and critical wavenumber, k z c , for a fixed beam density; the reactive instability dominates the growth of ICWs when the ion-beam velocity {v}{bi}> {v}{bi}c and the wavenumber {k}zz≃ 2{k}zc/3 for a given {v}{bi}> {v}{bi}c. For the slow ion beams with {v}{bi}< {v}{bi}c, the kinetic instability can provide important growth rates of ICWs. On the other hand, ICWs driven by electron beams are excited only by the reactive instability, but require a critical velocity, {v}{be}c\\gg {v}{{A}} (the Alfvén velocity). In addition, the comparison between the approximate analytical results based on the kinetic theory and the exact numerical calculation based on the fluid model demonstrates that the reactive instabilities can well agree quantitatively with the numerical results by the fluid model. Finally, some possible applications of the present results to ICWs observed in the solar wind are briefly discussed.

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

International Nuclear Information System (INIS)

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

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)

Analysis of Total Electron Content and Electron Density Profile during Different Geomagnetic Storms

Science.gov (United States)

Chapagain, N. P.; Rana, B.; Adhikari, B.

2017-12-01

Total Electron content (TEC) and electron density are the key parameters in the mitigation of ionospheric effects on radio communication system. Detail study of the TEC and electron density variations has been carried out during geomagnetic storms, with longitude and latitude, for four different locations: (13˚N -17˚N, 88˚E -98˚E), (30˚N-50˚N, 120˚W -95˚W), (29˚S-26˚S, 167˚W-163˚W,) and (60˚S-45˚S, 120˚W-105˚W) using the Gravity Recovery and Climate Experiment (GRACE) satellite observations. In order to find the geomagnetic activity, the solar wind parameters such as north-south component of inter planetary magnetic field (Bz), plasma drift velocity (Vsw), flow pressure (nPa), AE, Dst and Kp indices were obtained from Operating Mission as Nodes on the Internet (OMNI) web system. The data for geomagnetic indices have been correlated with the TEC and electron density for four different events of geomagnetic storms on 6 April 2008, 27 March 2008, 4 September 2008, and 11 October 2008. The result illustrates that the observed TEC and electron density profile significantly vary with longitudes and latitudes. This study illustrates that the values of TEC and the vertical electron density profile are influenced by the solar wind parameters associated with solar activities. The peak values of electron density and TEC increase as the geomagnetic storms become stronger. Similarly, the electron density profile varies with altitudes, which peaks around the altitude range of about 250- 350 km, depending on the strength of geomagnetic storms. The results clearly show that the peak electron density shifted to higher altitude (from about 250 km to 350 km) as the geomagnetic disturbances becomes stronger.

Interferometer for electron density measurement in exploding wire plasma

International Nuclear Information System (INIS)

Batra, Jigyasa; Jaiswar, Ashutosh; Kaushik, T.C.

2016-12-01

Mach-Zehnder Interferometer (MZI) has been developed for measuring electron density profile in pulsed plasmas. MZI is to be used for characterizing exploding wire plasmas for correlating electron density dynamics with x-rays emission. Experiments have been carried out for probing electron density in pulsed plasmas produced in our laboratory like in spark gap and exploding wire plasmas. These are microsecond phenomenon. Changes in electron density have been registered in interferograms with the help of a streak camera for specific time window. Temporal electron density profiles have been calculated by analyzing temporal fringe shifts in interferograms. This report deals with details of MZI developed in our laboratory along with its theory. Basic introductory details have also been provided for exploding wire plasmas to be probed. Some demonstrative results of electron density measurements in pulsed plasmas of spark gap and single exploding wires have been described. (author)

Vibrational frequencies and dephasing times in excited electronic states by femtosecond time-resolved four-wave mixing

Science.gov (United States)

Joo, Taiha; Albrecht, A. C.

1993-06-01

Time-resolved degenerate four-wave mixing (TRDFWM) for an electronically resonant system in a phase-matching configuration that measures population decay is reported. Because the spectral width of input light exceeds the vibrational Bohr frequency of a strong Raman active mode, the vibrational coherence produces strong oscillations in the TRDFWM signal together with the usual population decay from the excited electronic state. The data are analyzed in terms of a four-level system: ground and excited electronic states each split by a vibrational quantum of a Raman active mode. Absolute frequencies and their dephasing times of the vibrational modes at ≈590 cm -1 are obtained for the excited as well as the ground electronic state. The vibrational dephasing rate in the excited electronic state is about an order of magnitude faster than that in the ground state, the origin of which is speculated upon.

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)

Derivation of electron density and temperature from (S II) and (O II) line intensity ratios

Energy Technology Data Exchange (ETDEWEB)

Canto, J; Meaburn, J; Theokas, A C [Manchester Univ. (UK). Dept of Astronomy; Elliott, K H [Anglo-Australian Observatory, Epping (Australia)

1980-12-01

Line intensity ratios for (S II) and (O II) due to collisional de-excitation are briefly discussed. Comparison is made between various reaction rate parameters presented by separate investigators. Included are observations of ratios obtained from the Orion nebula which experimentally confirm the reaction rates of Pradhan as best representing the observed distribution of these ratios. (O II) and (S II) contour plots are also presented, which allow effective electron temperatures and densities to be estimated from pairs of line ratios.

Adsorption and diffusion of Ga and N adatoms on GaN surfaces: Comparing the effects of Ga coverage and electronic excitation

Science.gov (United States)

Takeuchi, Noboru; Selloni, Annabella; Myers, T. H.; Doolittle, A.

2005-09-01

We present density-functional-theory calculations of the binding and diffusion of Ga and N adatoms on GaN (0001) and (000-1) surfaces under different conditions, including stoichiometric and Ga-rich surfaces, as well as in the presence of electron-hole (e-h) pairs induced by light- or electron-beam irradiation. We find that both Ga-rich conditions and electronic excitations cause a significant reduction of the adatom diffusion barriers, as required to improve the quality of the material. However, the two effects are nonadditive, as the influence of e-h pairs are found to be less important for the more metallic situations.

Generation and decay dynamics of triplet excitons in Alq3 thin films under high-density excitation conditions.

Science.gov (United States)

Watanabe, Sadayuki; Furube, Akihiro; Katoh, Ryuzi

2006-08-31

We studied the generation and decay dynamics of triplet excitons in tris-(8-hydroxyquinoline) aluminum (Alq3) thin films by using transient absorption spectroscopy. Absorption spectra of both singlet and triplet excitons in the film were identified by comparison with transient absorption spectra of the ligand molecule (8-hydroxyquinoline) itself and the excited triplet state in solution previously reported. By measuring the excitation light intensity dependence of the absorption, we found that exciton annihilation dominated under high-density excitation conditions. Annihilation rate constants were estimated to be gammaSS = (6 +/- 3) x 10(-11) cm3 s(-1) for single excitons and gammaTT = (4 +/- 2) x 10(-13) cm3 s(-1) for triplet excitons. From detailed analysis of the light intensity dependence of the quantum yield of triplet excitons under high-density conditions, triplet excitons were mainly generated through fission from highly excited singlet states populated by singlet-singlet exciton annihilation. We estimated that 30% of the highly excited states underwent fission.

Emission spectroscopic studies on dynamics of molecular excitation and dissociation by controlled electron impact

International Nuclear Information System (INIS)

Ogawa, Teiichiro

1986-01-01

Emission spectrum by controlled electron impact has been a successful technique for the investigation of molecular dynamics. (1) Molecular excitation. Aromatic molecules give an optical emission similar to fluorescence. However, as is shown by the vibrational structure and the electron energy dependence of benzene emission, its excitation process is not necessarily optical. Some aliphatic molecules also exhibit an emission band at the ultraviolet region. (2) Molecular dissociation. Analysis of the Doppler profile, the threshold energy, the excitation function and the isotope effect of the atomic emission produced in electron-molecule collisions has clarified the dynamics of the molecular dissociation. Especially the Doppler profile has given the translational energy distribution of the fragment atom, which is very useful to disclose the potential energy curve. Its angular dependence has recently found to allow determination of the symmetry of the intermediate excited state and the magnetic sublevel distribution of the fragment atom. These finding has revealed detailed state-to-state dynamics of the molecular dissociation. (author)

Interaction effects in liquids with low electron densities

International Nuclear Information System (INIS)

Warren, W.W. Jr.

1987-01-01

The author discusses two complementary classes of systems in which strong electron-electron or electron-ion interactions appear at low electron densities. The first are the expanded liquid alkali metals (cesium) in which electron correlation effects have a profound effect on the magnetic properties on the metallic side of the metal-nonmetal transition. The second group are molten alkali halides containing low densities of localized electrons introduced, say, by dissolution of small amounts of excess metal. (Auth.)

Relaxation and excitation electronic processes in dielectrics irradiated by ultrafast IR and VUV pulses

International Nuclear Information System (INIS)

Gaudin, J.

2005-11-01

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)

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

Electron transfer, ionization, and excitation in atomic collisions

International Nuclear Information System (INIS)

Winter, T.G.; Alston, S.G.

1992-01-01

The research being carried out at Penn State by Winter and Alston addresses the fundamental processes of electron transfer, ionization, and excitation in ion-atom (and ion-ion) collisions. The focus is on intermediate- and higher-energy collisions, corresponding to proton energies of about 25 kilo-electron-volts (keV) or larger. At intermediate energies, where the transition probabilities are not small, many states must be coupled in a large calculation, while at higher energies, perturbative approaches may be used. Several studies have been carried out in the current three-year period; most of these treat systems with only one or two electrons, so that fewer approximations need be made and the basic collisional mechanisms can be more clearly described

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

Science.gov (United States)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Emission properties of Ga2O3 nano-flakes: effect of excitation density.

Science.gov (United States)

Pozina, G; Forsberg, M; Kaliteevski, M A; Hemmingsson, C

2017-02-08

In the quest of developing high performance electronic and optical devices and more cost effective fabrication processes of monoclinic β-Ga 2 O 3 , new growth techniques and fundamental electronic and optical properties of defects have to be explored. By heating of dissolved metallic Ga in HCl in a NH 3 and N 2 atmosphere, nano-flake films of monoclinic β-phase Ga 2 O 3 were grown as confirmed by XRD. From optical measurements, we observe two strong emissions. A red band peaking at ~2.0 eV and a UV band at ~3.8 eV. The band at ~2.0 eV is attributed to donor-acceptor pair recombination where the donor and acceptor level is suggested to be related to V O and nitrogen, respectively. By studying the dependence of the intensity of the UV band at 3.8 eV versus excitation density, a model is suggested. In the model, it is assumed that local potential fluctuations forming minima (maxima), where the carriers would be localized with a summarized band offset for conduction and valence band of 1 eV. The origin of the fluctuations is tentatively suggested to be related to micro-inclusions of different phases in the film.

The use of perturbation theory in density-functional theory

International Nuclear Information System (INIS)

Goerling, A.

1996-01-01

Perturbation theory with respect to the electron-electron interaction leads to expressions for the exchange and correlation energies and potentials in terms of Kohn-Sham orbitals and Kohn-Sham eigenvalues. An exact open-quote exchange-only close-quote procedure for solids is introduced. Results for several semiconductors are presented. Perturbation theory expansions for the hardness of molecules and the bad gap of solids are given. Density-functional exchange and correlation energies for excited states are defined and a perturbation theory based Kohn-Sham formalism to treat excited states within density-functional theory is introduced

Experimental evaluation of analyte excitation mechanisms in the inductively coupled plasma

International Nuclear Information System (INIS)

Lehn, Scott A.; Hieftje, Gary M.

2003-01-01

The inductively coupled plasma (ICP) is a justifiably popular source for atomic emission spectrometry. However, despite its popularity, the ICP is still only partially understood. Even the mechanisms of analyte excitation remain unclear; some energy levels are quite clearly populated by charge transfer while others might be populated by electron-ion recombination, by electron impact, or by Penning processes. Distinguishing among these alternatives is possible by means of a steady-state kinetics approach that examines correlations between the emission of a selected atom, ion, or level and the local number densities of species assumed to produce the excitation. In an earlier investigation, strong correlations were found between either calcium atom or ion emission and selected combinations of calcium atom or ion number densities and electron number densities in the plasma. However, all radially resolved data employed in the earlier study were produced from Abel inversion and from measurements that were crude by today's standards. Now, by means of tomographic imaging, laser-saturated atomic fluorescence, and Thomson and Rayleigh scattering, it is possible to measure the required radially resolved data without Abel inversion and with far greater fidelity. The correlations previously studied for calcium have been investigated with these more reliable data. Ion-electron recombination, either radiative or with argon as a third body, was determined to be the most likely excitation mechanism for calcium atom, while electron impact appeared to be the most important process to produce excite-state calcium ions. These results were consistent with the previous study. However, the present study suggests that collisional deactivation, rather than radiative decay, is the most likely mode of returning both calcium atoms and ions to the ground state

Experimental determination of electron shock excitation cross sections for a singly charged gadolinium ion

International Nuclear Information System (INIS)

Smirnov, Yu.M.

1995-01-01

The trends observed in the processes of excitation with simultaneous ionization have received little study. This is particularly so for rare-earth elements having electron shells of complex structure and optical spectra very rich in lines. Among the basic factors responsible for such a situation, we should mention two: the difficulty presented by theoretical analysis of the processes discussed and the absence of factual information about the excitation cross sections with simultaneous ionization for the majority of rare-earth elements. The aim of the present work is to investigate the excitation of a singly charged gadolinium ion in the collisions of monokinetic electrons with gadolinium atoms. Up to the present time, only the excitation cross sections of a gadolinium atom have been measured, where investigation of the electron shock excitation of gadolinium atoms in their free state is associated with overcoming large experimental difficulties. About 160 crosss sections for the excitation of a singly charged gadolinium ion were measured and for a third of the cross sections; the energy dependences were recorded for the change in energy of the elecrons from the excitation threshold up to 200 eV. Included are tables of the wavelength, transistion, internal quantum number, the energy of the lowere and upper levels, and the values of cross sections for the charged gadolinium ion. Diagrams of the transistion energy states of Gd (II) and spectroscopy are presented and explained

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.

Determination of electron temperature and electron density in ...

African Journals Online (AJOL)

It is seen that the electron temperature increases from 5.8 × 102 oK to 7.83 × 104 oK as the pd is reduced from 130mm Hg × mm to 60 mm Hg × mm for argon. The electron densities increases from 2.8 × 1011/cm3 to 3.2 × 1011 /cm3 for the same variation of pds. For air the electron temperature increases from 3.6 × 104 oK to ...

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.

Wigner-like crystallization of Anderson-localized electron systems with low electron densities

International Nuclear Information System (INIS)

Slutskin, A.A.; Kovtun, H.A.; Pepper, M.

2002-01-01

We consider an electron system under conditions of strong Anderson localization, taking into account interelectron long-range Coulomb repulsion. We establish that at sufficiently low electron densities and sufficiently low temperatures the Coulomb electron interaction brings about ordering of the Anderson-localized electrons into a structure that is close to an ideal (Wigner) crystal lattice, provided the dimension of the system is > 1. This Anderson-Wigner glass (AWG) is a new macroscopic electron state that, on the one hand, is beyond the conventional Fermi glass concept, and on the other hand, qualitatively differs from the known 'plain' Wigner glass (inherent in self-localized electron systems) in that the random slight electron displacements from the ideal crystal sites essentially depend on the electron density. With increasing electron density the AWG is found to turn into the plain Wigner glass or Fermi glass, depending on the width of the random spread of the electron levels. It is shown that the residual disorder of the AWG is characterized by a multi-valley ground-state degeneracy akin to that in a spin glass. Some general features of the AWG are discussed, and a new conduction mechanism of a creep type is predicted

Instabilities excited by head-on collisions of two relativistic electron beams

Energy Technology Data Exchange (ETDEWEB)

Kou Shu-Ying

1982-02-01

In this paper, we studied the instabilities excited by head-on collision of two relativistic electron beams in transporting, taking account of the magnetic field B/sub 0/ and the thermal pressure delp of the beams. The conditions under which the instabilities occur and the growth rate of instabilities are obtained. The results show that these instabilities can be excited or inhibited by controlling the velocity of the beams.

Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals.

Science.gov (United States)

Li, Chen; Lu, Jianfeng; Yang, Weitao

2015-12-14

We develop the gentlest ascent dynamics for Kohn-Sham density functional theory to search for the index-1 saddle points on the energy landscape of the Kohn-Sham density functionals. These stationary solutions correspond to excited states in the ground state functionals. As shown by various examples, the first excited states of many chemical systems are given by these index-1 saddle points. Our novel approach provides an alternative, more robust way to obtain these excited states, compared with the widely used ΔSCF approach. The method can be easily generalized to target higher index saddle points. Our results also reveal the physical interest and relevance of studying the Kohn-Sham energy landscape.

Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

International Nuclear Information System (INIS)

Khvostenko, O.G.

2014-01-01

Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy

Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

Energy Technology Data Exchange (ETDEWEB)

Khvostenko, O.G., E-mail: khv@mail.ru

2014-08-15

Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy.

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

Electron Impact Excitation-Ionization of Molecules

Science.gov (United States)

Ali, Esam Abobakr A.

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

Very low-excitation Herbig-Haro objects

International Nuclear Information System (INIS)

Boehm, K.H.; Brugel, E.W.; Mannery, E.

1980-01-01

Spectrophotometric observations show that H-H 7 and H-H 11 belong to a class of very low-excitation Herbig-Haro objects of which H-H 47 has been the only known example. Typical properties include line flux ratios [N I] (lambda5198+lambda5200)/Hβ and [S II] lambda/6717/Hα, which are both considerably larger than 1, very strong [O I] and [C I] lines, as well as relatively faint [O II] lines. So far no shock-wave models are available for these low-excitation objects. H-H 7 and H-H 11 have electron densities which are lower by about one order of magnitude, and electron temperatures which are slightly lower than those for high-excitation objects like H-H 1 and H-H 2. H-H 11 has a filling factor of about 1, much higher than other H-H objects

Study on the intense relativistic electron beam propagation in a collisionless plasma of small density

International Nuclear Information System (INIS)

Korenev, S.A.; Rubin, N.B.; Khodataev, K.V.

1982-01-01

The results of the experimental studies of the intense relativistic electron beam (IREB) propagation with ν/γ approximately 0.1, and γ approximately 1.6 (γ is an electron beam relativistic factor) in a collisionless plasma of small density over the 180 cm length are presented. Plasma is generated with the incomplete discharge over dielectric surface at the residual gas pressure of P approximately 10 -5 Torr. It is shown that the transportation efficiency may be essentially high, if the electron concentration in plasma satisfies the equilibrium conditions and if it is less or equal to the electron concentration in a beam. At concentration less than optimum one, the transportation efficiency decreases due to violations of equilibrium conditions. At high concentration the transportation efficiency also decreased due to the scattering and breaking on excited small-scale and plasma oscillations. The IREB propagation occurs without essential time delay under optimum conditions

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.

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

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

Harmonics generation of a terahertz wakefield free-electron laser from a dielectric loaded waveguide excited by a direct current electron beam.

Science.gov (United States)

Li, Weiwei; Lu, Yalin; He, Zhigang; Jia, Qika; Wang, Lin

2016-06-01

We propose to generate high-power terahertz (THz) radiation from a cylindrical dielectric loaded waveguide (DLW) excited by a direct-current electron beam with the harmonics generation method. The DLW supports a discrete set of modes that can be excited by an electron beam passing through the structure. The interaction of these modes with the co-propagating electron beam results in micro-bunching and the coherent enhancement of the wakefield radiation, which is dominated by the fundamental mode. By properly choosing the parameters of DLW and beam energy, the high order modes can be the harmonics of the fundamental one; thus, high frequency radiation corresponding to the high order modes will benefit from the dominating bunching process at the fundamental eigenfrequency and can also be coherently excited. With the proposed method, high power THz radiation can be obtained with an easily achievable electron beam and a large DLW structure.

Measurement of cross-sections for step-bystep excitation of inert gas atoms from metastable states by electron collisions

International Nuclear Information System (INIS)

Mityureva, A.A.; Penkin, N.P.; Smirnov, V.V.

1989-01-01

Excitation of argon atoms by electron collisions from metastable (MS) to high-lying states of inert gases (the so-called step-by-step excitation) is investigated. Formation of MS atoms m and their further step-by-step excitation up to k level is carried out by an electron beam with energy from 1 up to 40 eV. Time distribution of forming metastable and step-by-step electron collisions is used. The method used permits to measure the functions of step-by-step excitation and the absolute values of cross sections. Absolute values of cross-sections and functions of step-by-step excitation of some lines and argon levels are obtained

Potential and electron density calculated for freely expanding plasma by an electron beam

International Nuclear Information System (INIS)

Ho, C. Y.; Tsai, Y. H.; Ma, C.; Wen, M. Y.

2011-01-01

This paper investigates the radial distributions of potential and electron density in free expansion plasma induced by an electron beam irradiating on the plate. The region of plasma production is assumed to be cylindrical, and the plasma expansion is assumed to be from a cylindrical source. Therefore, the one-dimensional model in cylindrical coordinates is employed in order to analyze the radial distributions of the potential and electron density. The Runge-Kutta method and the perturbation method are utilized in order to obtain the numerical and approximate solutions, respectively. The results reveal that the decrease in the initial ion energy makes most of the ions gather near the plasma production region and reduces the distribution of the average positive potential, electron, and ion density along the radial direction. The oscillation of steady-state plasma along the radial direction is also presented in this paper. The ions induce a larger amplitude of oscillation along the radial direction than do electrons because the electrons oscillate around slowly moving ions due to a far smaller electron mass than ion mass. The radial distributions of the positive potential and electron density predicted from this study are compared with the available experimental data.

Ab initio calculation of electron excitation energies in solids

International Nuclear Information System (INIS)

Louie, S.G.

1996-02-01

Progress in the first-principles calculation of electron excitation energies in solids is discussed. Quasiparticle energies are computed by expanding the electron self energy to first order in the screened Coulomb interaction in the so-called GW approximation. The method was applied to explain and predict spectroscopic properties of a variety of systems. Several illustrative applications to semiconductors, materials under pressure, chemisorption, and point defects in solids are presented. A recent reformulation of the method employing mixed- space functions and imaginary time techniques is also discussed

Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number

Energy Technology Data Exchange (ETDEWEB)

Levy, Mel, E-mail: ayers@mcmaster.ca, E-mail: mlevy@tulane.edu [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Department of Physics, North Carolina A and T State University, Greensboro, North Carolina 27411 (United States); Department of Chemistry, Tulane University, New Orleans, Louisiana 70118 (United States); Anderson, James S. M.; Zadeh, Farnaz Heidar; Ayers, Paul W., E-mail: ayers@mcmaster.ca, E-mail: mlevy@tulane.edu [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario (Canada)

2014-05-14

Properties of exact density functionals provide useful constraints for the development of new approximate functionals. This paper focuses on convex sums of ground-level densities. It is observed that the electronic kinetic energy of a convex sum of degenerate ground-level densities is equal to the convex sum of the kinetic energies of the individual degenerate densities. (The same type of relationship holds also for the electron-electron repulsion energy.) This extends a known property of the Levy-Valone Ensemble Constrained-Search and the Lieb Legendre-Transform refomulations of the Hohenberg-Kohn functional to the individual components of the functional. Moreover, we observe that the kinetic and electron-repulsion results also apply to densities with fractional electron number (even if there are no degeneracies), and we close with an analogous point-wise property involving the external potential. Examples where different degenerate states have different kinetic energy and electron-nuclear attraction energy are given; consequently, individual components of the ground state electronic energy can change abruptly when the molecular geometry changes. These discontinuities are predicted to be ubiquitous at conical intersections, complicating the development of universally applicable density-functional approximations.

Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

International Nuclear Information System (INIS)

Floris, Franca Maria; Amovilli, Claudio; Filippi, Claudia

2014-01-01

We investigate here the vertical n → π * and π → π * transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π * case and also improve considerably the shift for the π → π * transition

Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

Science.gov (United States)

Floris, Franca Maria; Filippi, Claudia; Amovilli, Claudio

2014-01-01

We investigate here the vertical n → π* and π → π* transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π* case and also improve considerably the shift for the π → π* transition.

Reactive scattering of electronically excited alkali atoms with molecules

International Nuclear Information System (INIS)

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

1987-06-01

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

Investigation of transversal nuclear excitation in 208Pb at excitation energies between 6 MeV and 8 MeV using inelastic electron scattering

International Nuclear Information System (INIS)

Frey, R.W.

1978-01-01

Using high resolution inelastic electron scattering magnitic dipole and quadrupole excitations in 208 Pb were investigated in the energy range between 6 MeV and 8 MeV. The electron energy was 50 MeV and 63.5 MeV. With a mean absolute energy resolution of 33 kev. 44 excited states were found in the above energy range. The measured angular distributions were compared with DWBA-calculations using random phase approximated wave functions. (FKS)

Experimental core electron density of cubic boron nitride

DEFF Research Database (Denmark)

Wahlberg, Nanna; Bindzus, Niels; Bjerg, Lasse

as well as experimental result. The redistribution of electron density will, if not accounted for, result in increased thermal parameters. It is estimated that 1.7-2 electrons is transferred from boron to nitrogen. [1]: N. Bindzus, T. Straasø, N. Wahlberg, J. Becker, L. Bjerg, N. Lock, A.-C. Dippel, and B......Experimental core electron density of cubic boron nitride Nanna Wahlberg*, Niels Bindzus*, Lasse Bjerg*, Jacob Becker*, and Bo B. Iversen* *Aarhus University, Department of Chemistry, CMC, Langelandsgade 140, 8000 Århus, Denmark The resent progress in powder diffraction provides data of quality...... obtained. The displacement parameters reported here are significantly lower than those previously reported, stressing the importance of an adequate description of the core density. The charge transfer from boron to nitrogen clearly affects the inner electron density, which is evident from theoretical...

The role of the excited electronic states in the C++H2O reaction

International Nuclear Information System (INIS)

Flores, Jesus R.; Gonzalez, Adan B.

2008-01-01

The electronic excited states of the [COH 2 ] + system have been studied in order to establish their role in the dynamics of the C + +H 2 O→[COH] + +H reaction, which is a prototypical ion-molecule reaction. The most relevant minima and saddle points of the lowest excited state have been determined and energy profiles for the lowest excited doublet and quartet electronic states have been computed along the fragmentation and isomerization coordinates. Also, nonadiabatic coupling strengths between the ground and the first excited state have been computed where they can be large. Our analysis suggests that the first excited state could play an important role in the generation of the formyl isomer, which has been detected in crossed beam experiments [D. M. Sonnenfroh et al., J. Chem. Phys. 83, 3985 (1985)], but could not be explained in quasiclassical trajectory computations [Y. Ishikawa et al., Chem. Phys. Lett. 370, 490 (2003); J. R. Flores, J. Chem. Phys. 125, 164309 (2006)

Differential modulation of corticospinal excitability by different current densities of anodal transcranial direct current stimulation.

Directory of Open Access Journals (Sweden)

Andisheh Bastani

Full Text Available BACKGROUND: Novel non-invasive brain stimulation techniques such as transcranial direct current stimulation (tDCS have been developed in recent years. TDCS-induced corticospinal excitability changes depend on two important factors current intensity and stimulation duration. Despite clinical success with existing tDCS parameters, optimal protocols are still not entirely set. OBJECTIVE/HYPOTHESIS: The current study aimed to investigate the effects of four different anodal tDCS (a-tDCS current densities on corticospinal excitability. METHODS: Four current intensities of 0.3, 0.7, 1.4 and 2 mA resulting in current densities (CDs of 0.013, 0.029, 0.058 and 0.083 mA/cm(2 were applied on twelve right-handed (mean age 34.5±10.32 yrs healthy individuals in different sessions at least 48 hours apart. a-tDCS was applied continuously for 10 minute, with constant active and reference electrode sizes of 24 and 35 cm(2 respectively. The corticospinal excitability of the extensor carpi radialis muscle (ECR was measured before and immediately after the intervention and at 10, 20 and 30 minutes thereafter. RESULTS: Post hoc comparisons showed significant differences in corticospinal excitability changes for CDs of 0.013 mA/cm(2 and 0.029 mA/cm(2 (P = 0.003. There were no significant differences between excitability changes for the 0.013 mA/cm(2 and 0.058 mA/cm(2 (P = 0.080 or 0.013 mA/cm(2 and 0.083 mA/cm(2 (P = 0.484 conditions. CONCLUSION: This study found that a-tDCS with a current density of 0.013 mA/cm(2 induces significantly larger corticospinal excitability changes than CDs of 0.029 mA/cm(2. The implication is that might help to avoid applying unwanted amount of current to the cortical areas.

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

Correlation of III/V semiconductor etch results with physical parameters of high-density reactive plasmas excited by electron cyclotron resonance

Science.gov (United States)

Gerhard, FRANZ; Ralf, MEYER; Markus-Christian, AMANN

2017-12-01

Reactive ion etching is the interaction of reactive plasmas with surfaces. To obtain a detailed understanding of this process, significant properties of reactive composite low-pressure plasmas driven by electron cyclotron resonance (ECR) were investigated and compared with the radial uniformity of the etch rate. The determination of the electronic properties of chlorine- and hydrogen-containing plasmas enabled the understanding of the pressure-dependent behavior of the plasma density and provided better insights into the electronic parameters of reactive etch gases. From the electrical evaluation of I(V) characteristics obtained using a Langmuir probe, plasmas of different compositions were investigated. The standard method of Druyvesteyn to derive the electron energy distribution functions by the second derivative of the I(V) characteristics was replaced by a mathematical model which has been evolved to be more robust against noise, mainly, because the first derivative of the I(V) characteristics is used. Special attention was given to the power of the energy dependence in the exponent. In particular, for plasmas that are generated by ECR with EM modes, the existence of Maxwellian distribution functions is not to be taken as a self-evident fact, but the bi-Maxwellian distribution was proven for Ar- and Kr-stabilized plasmas. In addition to the electron temperature, the global uniform discharge model has been shown to be useful for calculating the neutral gas temperature. To what extent the invasive method of using a Langmuir probe could be replaced with the non-invasive optical method of emission spectroscopy, particularly actinometry, was investigated, and the resulting data exhibited the same relative behavior as the Langmuir data. The correlation with etchrate data reveals the large chemical part of the removal process—most striking when the data is compared with etching in pure argon. Although the relative amount of the radial variation of plasma density and

Intensities of the Martian N2 electron-impact excited dayglow emissions

Science.gov (United States)

Fox, Jane L.; Hać, Nicholas E. F.

2013-06-01

The first N2 emissions in the Martian dayglow were detected by the SPICAM UV spectrograph on board the Mars Express spacecraft. Intensities of the (0,5) and (0,6) Vegard-Kaplan bands were found to be about one third of those predicted more than 35 years ago. The Vegard-Kaplan band system arises from the transition from the lowest N2 triplet state (A3Σu+;v') to the electronic ground state (X1Σg+;v″). It is excited in the Martian dayglow by direct electron-impact excitation of the ground N2(X) state to the A state and by excitation to higher triplet states that populate the A state by cascading. Using revised data, we compute here updated intensities of several of the bands in the N2 triplet systems and those involving the a1Πg state, the upper state of the Lyman-Birge-Hopfield bands. We find that the predicted limb intensities for the (0,5) and (0,6) Vegard-Kaplan bands are consistent with the measured values.

Embedding potentials for excited states of embedded species

International Nuclear Information System (INIS)

Wesolowski, Tomasz A.

2014-01-01

Frozen-Density-Embedding Theory (FDET) is a formalism to obtain the upper bound of the ground-state energy of the total system and the corresponding embedded wavefunction by means of Euler-Lagrange equations [T. A. Wesolowski, Phys. Rev. A 77(1), 012504 (2008)]. FDET provides the expression for the embedding potential as a functional of the electron density of the embedded species, electron density of the environment, and the field generated by other charges in the environment. Under certain conditions, FDET leads to the exact ground-state energy and density of the whole system. Following Perdew-Levy theorem on stationary states of the ground-state energy functional, the other-than-ground-state stationary states of the FDET energy functional correspond to excited states. In the present work, we analyze such use of other-than-ground-state embedded wavefunctions obtained in practical calculations, i.e., when the FDET embedding potential is approximated. Three computational approaches based on FDET, that assure self-consistent excitation energy and embedded wavefunction dealing with the issue of orthogonality of embedded wavefunctions for different states in a different manner, are proposed and discussed

Excitation equilibria in plasmas; a classification

International Nuclear Information System (INIS)

Mullen, J.A.M. van der

1990-01-01

This review gives a classification of the excitation kinetics ruled by electrons in plasmas. It is a study on the atomic state distribution function (ASDF) and its relation with underlying processes, which, for the case of an electron excitation kinetics (EEK) plasma, is merely a competition between free and bound electrons, the same particles in different circumstances. In a quasi steady state the population density of an atomic state results from production-destruction balances in equilibrium. If all balances are proper, i.e., consist of each other's inverse processes, then the ASDF is described by the Boltzmann-Saha relation. In other cases the balance will be denoted as improper, the ASDF will deviate from the equilibrium shape, but reflecting the underlying improper balances, it may give information about the plasma. Four improper balances and their impact on the ASDF are dealt with. An important feature is that improper balances are associated with particle transport. Special attention is paid to the distribution function of the excitation saturation balance in which the overpopulated bound electrons are subjected to frequent interactions with free electrons and the energy distribution of the free electrons is taken over. This distribution, denoted as the bound Maxwell distribution, is experimentally found in several ionizing plasmas. Its recombining counterpart, the deexcitation saturation balance, creates under certain conditions inversion in the ASDF, the basis for the recombination laser. (orig.)

Electronic properties of excited states in single InAs quantum dots

International Nuclear Information System (INIS)

Warming, Till

2009-01-01

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 (μPLE). One of the main difficulties using μPLE to probe single QDs is the unambiguous assignment of the observed resonances in the spectrum to specific transitions. By comparing micro photoluminescence (μPL) and μPLE 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 binding