Hartree-Fock and Gordon-Kim interaction potentials for scattering of closed-shell molecules by atoms: (H2CO,He) and (H2,Li +)

Sheldon Green, Barbara Jane Garrison, William A. Lester

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

The Gordon-Kim (GK) electron gas model for calculating the forces between closed-shell atoms and molecules is applied to the He-H2CO and Li+-H2 systems. GK interaction energies are computed following the original theory and also including the self-energy correction suggested by Rae. GK interaction energies, neglecting correlation, are found to be in qualitative accord with Hartree-Fock (HF) interaction energies for the two systems. However, quantitative discrepancies are noted which are possible sources of error if GK potential energy surfaces are used to compute accurate scattering cross sections.

Original languageEnglish (US)
Pages (from-to)1154-1161
Number of pages8
JournalThe Journal of chemical physics
Volume63
Issue number3
DOIs
StatePublished - Jan 1 1975

Fingerprint

Potential energy surfaces
Electron gas
Scattering
Atoms
Molecules
scattering
atoms
molecules
interactions
energy
scattering cross sections
electron gas
potential energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Green, Sheldon ; Garrison, Barbara Jane ; Lester, William A. / Hartree-Fock and Gordon-Kim interaction potentials for scattering of closed-shell molecules by atoms : (H2CO,He) and (H2,Li +). In: The Journal of chemical physics. 1975 ; Vol. 63, No. 3. pp. 1154-1161.
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Hartree-Fock and Gordon-Kim interaction potentials for scattering of closed-shell molecules by atoms : (H2CO,He) and (H2,Li +). / Green, Sheldon; Garrison, Barbara Jane; Lester, William A.

In: The Journal of chemical physics, Vol. 63, No. 3, 01.01.1975, p. 1154-1161.

Research output: Contribution to journalArticle

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