Inner Shell Excitations of Lithium Studied by Fast Electron Impact

Electron energy loss spectra for the inner shell excitations of atomic lithium are measured at an incident electron energy of 2500eV and scattering angles of 0^o, 2^o, 4^o and 6^o. Two optically forbidden transitions of （ls2s^2）^2S and （ ls2s ^3 S）3s^2 S are observed. The generalized oscillator strength ratios for ls（2s2p^3 P）2 P^0 to 1s（ 2s2p^1 P）2 P^0 were determined, and they are independent of the momentum transfer.     

Relativistic Distorted-Wave Calculations of Electron Impact Excitation Cross Sections of Be-Like C2＋ Ions

A fully relativistic distorted-wave program is developed based on the Grasp92 and Ratip packages to calculate electron impact excitation （EIE） cross sections. As a first application of the program, the EIE cross sections of Be-like C^α＋ ions from the metastable 1s^22s2p^3 p to 1s^22p^2 ^3 p excitation and the inner-shell excitations are calculated systematically. Meanwhile, the correlation effects of target states are discussed. It is found that the correlation effects play an important role in the low energy EIE cross sections. An excellent agreement is found when the results are compared with previous calculations and recent measurements.     

Polarization of Radiation Emitted after Electron Impact Excitation

A programme is developed to calculate the polarizations of the radiation emitted after electron impact excitation. The fully relativistic distorted-wave method is used in cross-section calculations. The programme is applied to He- and Li-like ions. The calculated values of line polarization are compared with other theoretical results and experimental values. For He-like U, at lower incident energy, the present polarization agrees with the other theoretical ones within 1%, while at higher energy, the differences increase up to about 10%. For He-like Fe and Ti, the present results of polarization degree for most of the lines agree with the experimental data within the experimental error bars. For the Li-like Ti line q （ls2s2p^2p3/2 to ls^22s）, the present value of the polarization agree excellently with another theoretical one, and both the values are consistent with the measured data within the experimental error bar.     

Measurement of the KLL Dielectronic Recombination Resonances in He-like to C-like Kr Ions

The KLL dielectronic recombination processes of highly charged He-like to C-like Kr ions have been studied experimentally. The measurement was performed on the newly developed Shanghai electron beam ion trap （Shanghai-EBIT） facility. Characteristic x-rays from both dielectronic recombination and radiative recombination are detected as the electron beam energy is scanned through the resonances. The KLL resonant strengths obtained are 5.41×10^-19, 4.33×10^-19, 3.59×10^-19, 2.05×10^-19 and 0.98×10^-19 cm^2 eV for He-like to C-like Kr ions, respectively.     

Dielectronic Recombination of Sn^10＋ Ions and Related Satellite Spectra

Based on the multi-configuration Dirac-Fock method, theoretical calculations are carried out for the dielectronic recombination （DR） rate coefficients and the collision excitation rate coefficients of Sn^10＋ ions. It is found that the total DR rate coefficient has its maximum value between 10eV and 100eV and is greater than either the radiative recombination or three-body recombination rate coefficients （the number of free electrons per unit is 10^21 cm^3） for the ease of Te 〉 1 eV. Therefore, DR can strongly influence the ionization balance of laser produced multi-charged tin ions. The related dieleetronie satellite cannot be ignored at low temperature Te 〈 5 eV.     

Elastic scattering of electrons by metastable hydrogen atoms in the presence of a resonant laser field

Within the framework of the rotating wave approximation the elastic scattering of electrons by metastable 2s state of hydrogen atoms is studied in the presence of a resonant laser field. The frequency of the circularly polarized laser field is chosen to match the 2s-3p transition frequency in the hydrogen atom. Variation of the cross section with laser intensity and with incident electron energy (50-150 eV) is investigated. Received: 18 July 1997 / Received in final form: 5 December 1997 / Accepted: 19 January 1998     

Resonance Excitation Rate Coefficient of Ni-Like Tantalum

The ab initio calculations of electron-impact resonant excitation rate coefficients from the ground level to 54 fine-structure levels of 3d94l （1 = s, p, d, f） configurations of Ni-like tantalum ion are performed by using a fully relativistic distorted-wave approximation. The configuration-interaction effects are taken into account. The decays to autoionizing levels possibly followed by autoionization cascades are also included in the calculation. The contributions from doubly-excited intermediate states of Cu-like 31^17n′l′n′l″ （n′ = 4, 5; n″ = 5 - 15） are calculated explicitly, and the contributions from high Rydberg states （n″〉 15） are taken into account by using n-3 scaling law. The present results should be more accurate than the existent calculations.     

3s- and 3p-core level excitations in 3d-transition metal oxides from electron-energy-loss spectroscopy

3s- and 3p-core level excitations for a large number of 3d-transition metal oxides, with a formal 3d occupation from 3d⁰ to 3d¹⁰, have been measured by electron energy loss spectroscopy in reflection geometry (REELS) with primary energies 200 eV≤E ₀≤1600 eV. Their intensities decrease systematically with the formal 3d-count, classifying them as transitions to empty 3d-states. The structure of the 3s excitations is analysed in detail and is compared to the 3s-XPS photoemission spectra of the samples. This 3s-REELS structure and its change with the 3d occupation can be explained by the assumption that the excitation arises mainly from a 3s²3dⁿ→3s¹3dⁿ⁺¹ quadrupole transition.     

Secondary electron spectra of gold under bombardment by very low-energy positrons

Measurements of the secondary electron energy spectra resulting from very low-energy positron bombardment of a polycrystalline Au surface are presented. The low-energy part of the secondary spectra contain significant contributions from two processes: (1) annihilation-induced Auger electrons that have lost energy before leaving the surface and (2) secondary electrons resulting from direct energy exchange with an incident positron. Our data indicate that the second process (direct energy exchange with the primary positron) is still important at and below 3 eV incident beam energy. Since energy conservation precludes secondary electron generation below an incident beam energy equal to the difference between the electron and positron work functions (∼3 eV), the fact that we still observe significant secondary electron emission at energies at or below this value provides strong evidence that the incident positrons are falling directly into the surface state and transferring all of the energy difference to an outgoing secondary electron. These measurements were also used to obtain the first experimentally determined upper limit on the intensity of the spectrum of Auger-induced secondary electrons.     

Additivity Rule for Electron-Molecule Total Cross Section Calculations at 50-5000 eV： A Geometrical Approach

To quantify the changes of the geometric shielding effect in a molecule as the incident electron energy varies, we present an empirical fraction, which represents the total cross section （TCS） contributions of shielded atoms in a molecule at different energies. Using this empirical fraction, a new formulation of the additivity rule is proposed. Using this new additivity rule, the TCSs for electron scattering by CO2, C2H2, C6H12 （cyclo-hexane） and CsH16 （cyclo-octane） are calculated in the range 50-5000 e V. Here the atomic cross sections are derived from the experimental TCS results of simple molecules （H2, O2, CO）. The quantitative TCSs are compared with those obtained by experiments and other theories, and good agreement is attained over a wide energy range.     

Electron energy loss spectra and X-ray photoelectron spectra of Ca2V2O7

We have measured the electron energy loss spectra of Ca₂V₂O₇ in the reflexion mode, at incident energies between 200 and 2400 eV, and the X-ray photoelectron spectra excited by Al K α radiation. The abundant loss structures observed can be correlated with the possible interband transitions, collective oscillations, and excitation of O2s and V3p electrons within the V₂O₇^4- ion. The gap width and molecular orbital (MO) spread (or splitting) is about l eV larger in the V₂O₇^4- ion than in its component VO₄^3- ion. Excitation of O2s states, which may occur together with some MO over-gap transitions, displaces the collective oscillations about 7 eV towards lower energies. Deeper V3p electrons are excited with a maximum energy loss some 7 eV above their binding energy. Cross transitions from Ca3p levels into some empty states of the V₂O₇^4- ion, or direct transitions to available states of the Ca²⁺ ion could not be unambiguously identified. The energy dependence of the excitation cross section and of the electron penetration depth results in a significant variation of the relative intensity of various losses over the investigated energy range.     

Electron-stimulated desorption of lithium atoms from oxidized molybdenum surface

The yield and energy distributions of lithium atoms upon electron-stimulated desorption from lithium layers adsorbed on the molybdenum surface coated with an oxygen monolayer have been measured as functions of the impact electron energy and lithium coverage. The measurements are performed using the time-of-flight technique and a surface ionization detector. The threshold of the electron-stimulated desorption of lithium atoms is equal to 25 eV, which is close to the ionization energy of the O 2s level. Above a threshold of 25 eV, the yield of lithium atoms linearly increases with an increase in the lithium coverage. In the coverage range from 0 to 0.45, an additional threshold is observed at an energy of 55 eV. This threshold can be associated with the ionization energy of the Li 1s level. At the electron energies above a threshold of 55 eV, as the coverage increases, the yield of lithium atoms passes through a maximum at a coverage of about 0.1. Additional thresholds for the electron-stimulated desorption of the lithium atoms are observed at electron energies of 40 and 70 eV for the coverages larger than 0.6 and 0.75, respectively. These thresholds correlate with the ionization energies of the Mo 4s and Mo 4p levels. Relatively broad peaks in the range of these thresholds indicate the resonance excitation of the bond and can be explained by the excitation of electrons toward the band of free states above the Fermi level. The mean kinetic energy of the lithium atoms is equal to several tenths of an electronvolt. At electron energies less than 55 eV, the energy distributions of lithium atoms involve one peak with a maximum at about 0.18 eV. For the lithium coverages less than 0.45 and electron energies higher than 55 eV, the second peak with a maximum at 0.25 eV appears in the energy distributions of the lithium atoms. The results obtained can be interpreted in the framework of the Auger-stimulated desorption model, in which the adsorbed lithium ions are neutralized after filling holes inside inner shells of the substrate and lithium atoms.     

3s- and 3p-core level excitations in 3d-transition metal oxides from electron-energy-loss spectroscopy

3s- and 3p-core level excitations for a large number of 3d-transition metal oxides, with a formal 3d occupation from 3d⁰ to 3d¹⁰, have been measured by electron energy loss spectroscopy in reflection geometry (REELS) with primary energies 200 eV≤E ₀≤1600 eV. Their intensities decrease systematically with the formal 3d-count, classifying them as transitions to empty 3d-states. The structure of the 3s excitations is analysed in detail and is compared to the 3s-XPS photoemission spectra of the samples. This 3s-REELS structure and its change with the 3d occupation can be explained by the assumption that the excitation arises mainly from a 3s²3dⁿ→3s¹3dⁿ⁺¹ quadrupole transition.     

Fine-Structure Splittings of Nitrogen Isoelectronic Sequence： Competitions among Spin-Orbit Interactions, Breit Interactions and Electron Correlations

Using the multi-configuration Dirac-Fock self-consistent field method and the relativistic configuration interaction method with quantum-electrodynamics corrections performed by the GRASP code, we calculate the fine-structure energy levels of the ground-state configuration （1s^22s^22p^3） of the nitrogen isoelectronic sequence, according to the L-S coupling scheme with atomic number Z up to 22. Based on the calculated results, we elucidate the mechanism of the orderings of fine-structure energy levels of 2^ D3/2,5/2 and 2^P1/2,3/2 respectively, i.e. for 2^D3/2,5/2 orderings, the competition between the spin-orbit interactions and the Breit interactions; for 2^P1/2,3/2 orderings, the electron correlations, especially the electron correlations owing to the 2p^5 configuration interactions.     

Oscillator strengths for 2 transitions of the lithium isoelectronic sequence

The nonrelativistic dipole-length, -velocity and -acceleration absorption oscillator strengths for the 1s²2s-1s²np (3 ￡ n ￡ 9)(3\leq n\leq 9) transitions of the lithium isoelectronic sequence up to Z=10 are calculated by using the energies and the multiconfiguration interaction wave functions obtained from a full core plus correlation (FCPC) method. In most cases, the agreement between the f-values from the length and velocity formulae is up to forth or fifth digit. Combining these discrete oscillator strengths with the single channel quantum defect theory (QDT), the discrete oscillator strengths for the transitions from the 1s^22s state to highly excited levels (n 3 10n \geq 10) and the oscillator strength densities corresponding to the bound-free transitions are obtained.     

The aluminum arsenides Al<Subscript>m</Subscript>As<Subscript>n</Subscript> (m + n = 2–5) and their anions: Structures,electron affinities and vibrational frequencies

Geometries, electronic states and electron affinities of Al_mAs_n and Al_mAs _n (m+n=2–5) clusters have been examined using four hybrid and pure density functional theory (DFT) methods. Structural optimization and frequency analyses are performed using a 6-311+G(2df) one-particle basis set. The geometries are fully optimized with each DFT method independently. The three types of energy separations reported in this work are the adiabatic electron affinity (EA_ad), the vertical electron affinity (EA_vert), and the vertical detachment energy (VDE). The calculation results show that the singlet structures have higher symmetry than that of doublet structures. The best functional for predicting molecular structures was found to be BLYP, while other functionals generally underestimated bond lengths. The largest adiabatic electron affinity, vertical electron affinity and vertical detachment energy, obtained at the 6-311+G(2df)/BP86 level of theory, are 2.20, 2.04 and 2.27 eV (AlAs), 2.13, 1.94 and 2.38 eV (AlAs₂), 2.44, 2.39 and 2.47 eV (Al₂As), 2.09, 1.80 and 2.53 eV (Al₂As₂), 2.01, 1.57 and 2.36 eV (AlAs₃), 2.32, 2.11 and 2.55 eV (Al₂As₃), 2.40, 1.45 and 3.26 eV (AlAs₄), 1.94, 1.90 and 2.07 eV (Al₄As), respectively. However, the BHLYP method gives the largest values for EA_ad and EA_vert of Al₃As and EA_ad of Al₃As₂, respectively. For the vibrational frequencies of the Al_nAs_m series, the B3LYP method produces good predictions with the average error only about 10 cm^-1 from available experimental and theoretical values. The other three functionals overestimate or underestimate the vibrational frequencies, with the worst predictions given by the BHLYP method.     

Fuchs-Kliewer phonon spectrum of Co3O4(110) single crystal surfaces by high resolution electron energy loss spectroscopy

The Fuchs-Kliewer phonon spectrum of single crystal Co₃O₄(110) has been analyzed by high resolution electron energy loss spectroscopy (HREELS) and the four fundamental phonon losses have been identified at 26.8, 47.5, 71.1 and 84.7 meV (216, 383, 573 and 683 cm⁻¹). This is the first HREELS study reported for an intrinsic spinel single-crystal surface with primary focus on the Fuchs-Kliewer phonon structure. The Co₃O₄ crystal is first characterized by Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS) and low-energy electron diffraction (LEED), which establish the composition, cleanliness, and order of the (110) surface. Electron scattering is then used to obtain a series of well-resolved Fuchs-Kliewer phonon spectra over 2.25-14.25 eV incident electron energy range. The variation in phonon intensity with primary beam energy is shown to agree with that predicted by dielectric theory.     

Relativistic Energies and Auger Widths of High-Lying Doubly-Excited States 1s^23lnl′ ^1De in Be-Like O^4＋ Ions

The saddle-point variational method and restricted variational method are used to calculate energies of doublyexcited singlet states 1s^23lnl′ （n =3-.） ^1 De in Be-like O^4＋ ions, including the mass polarization and relativistic corrections. The saddle-point complex-rotation method is used to compute the Auger widths and Auger transition rates. These results are compared with other theoretical and experimental data in the literature.     

Elastic and inelastic scattering of slow positrons from a LiF(100) surface

The intensity profile for the elastic specular reflection of 5–100 eV positrons from a LiF(100) surface (ang1e of incidence 45°) has been measured using a simple time-of-flight spectrometer. The profile exhibits strong maxima below 25 eV and a smaller peak at 57 eV. Positron energy loss spectra have also been measured for a range of incident energies by retarding field analysis of the scattered beam. The mean energy loss appears to increase with increasing incident beam energy. Both the elastic and inelastic results are compared with similar data for slow-electron scattering obtained with the same apparatus.     

Geometric shielding corrections for total cross section calculations of electron scattering by CH4, C2H6, C2H3F3, C2H4, C2F4, C2Cl4 and C2Cl2F2 from 30–5000?eV

To quantify the changes in the geometric shielding effect in a molecule as the incident electron energy varies, an empirical fraction, which represents the total cross section contributions of shielded atoms in a molecule at different energies, is presented. Using this empirical fraction, the total cross sections for electron scattering by CH₄, C₂H₆, C₂H₃F₃, C₂H₄, C₂F₄, C₂Cl₄ and C₂Cl₂F₂ are calculated over a wide energy range from 30 to 5000 eV by the additivity rule model at the Hartree-Fock level. The quantitative total cross sections are compared with those obtained by experiment and other theories where available. Good agreement is attained above 100 eV.