TY - JOUR
T1 - Electron scattering by CO2
T2 - Elastic scattering, rotational excitation, and excitation of the asymmetric stretch at 10 eV impact energy
AU - Thirumalai, Devarajan
AU - Onda, Kunizo
AU - Truhlar, Donald G.
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1981
Y1 - 1981
N2 - Coupled-channels calculations based on an effective potential are presented for electron scattering by CO2 at 10 eV impact energy. The processes studied are pure elastic scattering, rotational excitation, and vibrational excitation of the asymmetric stretch; the vibrational excitation is always accompanied by rotational excitation. The quantities calculated are differential, partial, integral, and momentum transfer cross sections, both state to state and summed over final rotational states for a given final vibrational level. The effective potential is based on the INDOX2/1s method for the static and polarization potentials and the semiclassical exchange approximation for the exchange potential. There are no empirical parameters. The present calculations are compared to experiment and to previous calculations where available, and we also perform calculations with an altered polarization potential to further elucidate the reasons for the differences from one of the previous calculations. The agreement of the present results with the experimental rotationally summed, vibrationally inelastic differential cross section is excellent.
AB - Coupled-channels calculations based on an effective potential are presented for electron scattering by CO2 at 10 eV impact energy. The processes studied are pure elastic scattering, rotational excitation, and vibrational excitation of the asymmetric stretch; the vibrational excitation is always accompanied by rotational excitation. The quantities calculated are differential, partial, integral, and momentum transfer cross sections, both state to state and summed over final rotational states for a given final vibrational level. The effective potential is based on the INDOX2/1s method for the static and polarization potentials and the semiclassical exchange approximation for the exchange potential. There are no empirical parameters. The present calculations are compared to experiment and to previous calculations where available, and we also perform calculations with an altered polarization potential to further elucidate the reasons for the differences from one of the previous calculations. The agreement of the present results with the experimental rotationally summed, vibrationally inelastic differential cross section is excellent.
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U2 - 10.1063/1.441086
DO - 10.1063/1.441086
M3 - Article
AN - SCOPUS:0347520131
SN - 0021-9606
VL - 74
SP - 6792
EP - 6805
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 12
ER -