17 research outputs found
Studies of the photoionization cross sections of CH_4
We present cross sections and asymmetry parameters for photoionization of the 1t_2 orbital of CH_4 using staticâexchange continuum orbitals of CH^+_4 to represent the photoelectron wave function. The calculations are done in the fixedânuclei approximation at a single internuclear geometry. To approximate the nearâthreshold behavior of these cross sections, we assumed that the photoelectron spectrum is a composite of three electronic bands associated with the JahnâTeller components of the distorted ion. The resulting cross sections reproduce the sharp rise seen at threshold in the experimental data and are in good agreement with experiment at higher energy. The agreement between the calculated and measured photoelectron asymmetry parameters is, however, less satisfactory
Studies of electron-molecule collisions: Applications to e-H2O
We report elastic differential and momentum transfer cross sections for the elastic scattering of electrons by H2O for collision energies from 2 to 20 eV. These fixed-nuclei static-exchange cross sections were obtained using the Schwinger variational approach. In these studies the exchange potential is directly evaluated and not approximated by local models. The calculated differential cross sections, obtained with a basis set expansion of the scattering wave function, agree well with available experimental data at intermediate and larger angles. As used here, the results cannot adequately describe the divergent cross sections at small angles. An interesting feature of the calculated cross sections, particularly at 15 and 20 eV, is their significant backward peaking. This peaking occurs in the experimentally inaccessible region beyond a scattering angle of 120°. The implication of this feature for the determination of momentum transfer cross sections is described
Photoionization Cross Sections and Asymmetry Parameters for Ethylene
We present the results of applications of the iterative Schwinger variational method to obtain photoionization cross sections and phoelectron angular distributions for ionization out of the four outermost valence orbitals 1b_(3u), 1b_(3g), 3a_g and 1b_(2u) of ethylene for photon energies ranging from near threshold to 30 eV. The observed resonance-like maxima in the cross sections for ionization of the 1b_(3g) and 3a_g orbitals are reproduced in our calculations. The disagreement between our cross sections and the experimental data for the 1b_(3u) orbital below 17 e V is attributed to autoionization, which is not accounted for in our calculations
Elastic and rotational excitation cross sections for electron scattering by polyatomic molecules
In this work we present a theoretical study on electron scattering by both polar and nonpolar polyatomic molecules in the low-energy range. More specifically, we report calculated elastic and rotationally inelastic differential cross sections for electron scattering by CH4, H2O, and H2S in the (2.14-30)-eV range. Exact static-exchange plus model correlation-polarization potentials are used to represent the electron-molecule interaction. The Schwinger variational iterative method is used to solve the scattering equations. In addition, the adiabatic-nuclei-rotation approximation is applied to calculate rotational cross sections. The comparison of our calculated results with experimental and other theoretical data available in the literature is encouraging.80481
Elastic and rotational excitation cross-sections for electron-water collisions in the low- and intermediate-energy ranges
We present a theoretical study on electron-H2O collisions
in the low- and intermediate-energy ranges. More specifically, we report
calculated elastic differential, integral and momentum transfer
cross-sections as well as rotational
excitation cross-sections in the (2â500)-eV range. In our calculations, an optical potential
is used to represent the electron-molecule interaction. The Schwinger
variational method combined with the distorted-wave approximation is used
to solve the scattering equations. The comparison of our calculated
results with other theoretical and/or experimental data available in the
literature is very
encouraging
Journal of Electron Spectroscopy and Related Phenomena
Texto completo:acesso restrito. p. 149-153We report calculated cross-sections and photoelectron angular distributions for photoionization out of the two outermost orbitals of GeH4 for photon energies ranging from near threshold to 50 eV. The iterative Schwinger variational method in the exact static-exchange level is used to obtain the continuum photoelectron orbitals. Our calculated results show a remarkable similarity between the photoionization properties of the outermost valence orbitals of silane and germane