Abstract
We calculate ab initio interaction potentials for electron-methane scattering and use them to perform converged scattering calculations for the electronically and vibrationally elastic rotational-state-to-rotational-state cross sections at 10 eV impact energy. The effective potential has static, local exchange, and polarization terms calculated from extended-basis-set Hartree-Fock wave functions for both unperturbed and polarized methane molecules. The polarization potential includes nonadiabatic effects in the semiclassical local kinetic energy approximation, and for comparison we also perform calculations based on the adiabatic polarization potentials. Five to 12 terms are retained in the angular expansion of the various parts of the interaction potential and the coupled channels calculations involved 41 total angular momenta, with 1-33 coupled channels for each. The resulting rotationally summed integral cross sections are in excellent agreement with recent experiments for scattering angles 40° and larger, but are larger than the experiment at small scattering angles. The rotationally inelastic cross sections for the full potential are smaller than those for the adiabatic potential by about a factor of 2.
| Original language | English |
|---|---|
| Pages (from-to) | 1213-1227 |
| Number of pages | 15 |
| Journal | Journal of Chemical Physics |
| Volume | 78 |
| Issue number | 3 |
| Publication status | Published - 1983 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Electron scattering by methane : Elastic scattering and rotational excitation cross sections calculated with ab initio interaction potentials. / Abusalbi, Najib; Eades, Robert A.; Nam, Tonny; Thirumalai, Devarajan; Dixon, David A.; Truhlar, Donald G.; Dupuis, Michel.
In: Journal of Chemical Physics, Vol. 78, No. 3, 1983, p. 1213-1227.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Electron scattering by methane
T2 - Elastic scattering and rotational excitation cross sections calculated with ab initio interaction potentials
AU - Abusalbi, Najib
AU - Eades, Robert A.
AU - Nam, Tonny
AU - Thirumalai, Devarajan
AU - Dixon, David A.
AU - Truhlar, Donald G.
AU - Dupuis, Michel
PY - 1983
Y1 - 1983
N2 - We calculate ab initio interaction potentials for electron-methane scattering and use them to perform converged scattering calculations for the electronically and vibrationally elastic rotational-state-to-rotational-state cross sections at 10 eV impact energy. The effective potential has static, local exchange, and polarization terms calculated from extended-basis-set Hartree-Fock wave functions for both unperturbed and polarized methane molecules. The polarization potential includes nonadiabatic effects in the semiclassical local kinetic energy approximation, and for comparison we also perform calculations based on the adiabatic polarization potentials. Five to 12 terms are retained in the angular expansion of the various parts of the interaction potential and the coupled channels calculations involved 41 total angular momenta, with 1-33 coupled channels for each. The resulting rotationally summed integral cross sections are in excellent agreement with recent experiments for scattering angles 40° and larger, but are larger than the experiment at small scattering angles. The rotationally inelastic cross sections for the full potential are smaller than those for the adiabatic potential by about a factor of 2.
AB - We calculate ab initio interaction potentials for electron-methane scattering and use them to perform converged scattering calculations for the electronically and vibrationally elastic rotational-state-to-rotational-state cross sections at 10 eV impact energy. The effective potential has static, local exchange, and polarization terms calculated from extended-basis-set Hartree-Fock wave functions for both unperturbed and polarized methane molecules. The polarization potential includes nonadiabatic effects in the semiclassical local kinetic energy approximation, and for comparison we also perform calculations based on the adiabatic polarization potentials. Five to 12 terms are retained in the angular expansion of the various parts of the interaction potential and the coupled channels calculations involved 41 total angular momenta, with 1-33 coupled channels for each. The resulting rotationally summed integral cross sections are in excellent agreement with recent experiments for scattering angles 40° and larger, but are larger than the experiment at small scattering angles. The rotationally inelastic cross sections for the full potential are smaller than those for the adiabatic potential by about a factor of 2.
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M3 - Article
VL - 78
SP - 1213
EP - 1227
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 3
ER -