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

Sheldon Green; Barbara J. Garrison; William A. Lester

doi:10.1063/1.431442

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

Sheldon Green, Barbara J. Garrison, William A. Lester

Chemistry

Research output: Contribution to journal › Article › peer-review

38 Scopus citations

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 language	English (US)
Pages (from-to)	1154-1161
Number of pages	8
Journal	The Journal of chemical physics
Volume	63
Issue number	3
DOIs	https://doi.org/10.1063/1.431442
State	Published - 1975

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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

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.",

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T2 - (H2CO,He) and (H2,Li +)

AU - Green, Sheldon

AU - Garrison, Barbara J.

AU - Lester, William A.

PY - 1975

Y1 - 1975

N2 - 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.

AB - 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.

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

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