Large-dimension limit yields generic reduced potential curves for H2 +, H2, HHe+, and He2+

S. Kais, T. C. Germann, D. R. Herschbach

Research output: Contribution to journalArticle

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Abstract

Analytic expressions for the D → ∞ limit previously evaluated for one- and two-electron diatomic molecules are compared with the familiar D = 3 potentials as functions of the internuclear distance R for H2 +, H2, HHc+, and He2 2+. We find that the D = 3 potential can be obtained from the large-D limit simply by E3(R) = Einfinity(R)/G(R), to good approximation, where the function G(R) has the same form for the four molecules. Furthermore, 1. G(R) has a corresponding-states property; when reduced by two parameters, it becomes the same function for all four molecules, nearly proportional to x2e-2x, with x the scaled internuclear distance. This suggests that the pseudoclassical D → infinity limit may provide a useful reference for analysis of intermolecular potentials.

Original languageEnglish
Pages (from-to)11015-11017
Number of pages3
JournalJournal of Physical Chemistry
Volume98
Issue number43
Publication statusPublished - 1 Oct 1994
Externally publishedYes

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Molecules
curves
Electrons
diatomic molecules
infinity
molecules
electrons
approximation

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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Large-dimension limit yields generic reduced potential curves for H2 +, H2, HHe+, and He2+. / Kais, S.; Germann, T. C.; Herschbach, D. R.

In: Journal of Physical Chemistry, Vol. 98, No. 43, 01.10.1994, p. 11015-11017.

Research output: Contribution to journalArticle

Kais, S. ; Germann, T. C. ; Herschbach, D. R. / Large-dimension limit yields generic reduced potential curves for H2 +, H2, HHe+, and He2+. In: Journal of Physical Chemistry. 1994 ; Vol. 98, No. 43. pp. 11015-11017.
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