Asymptotic exchange energies for H2

B. L. Burrows*, A. Dalgarno, M. Cohen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

An analytical approximation of the asymptotic exchange energy of two interacting hydrogen atoms is obtained. This approximation depends only on functions of the internuclear distance R, which remain bounded as R→ and is derived using the Herring-Holstein surface-integral technique. It is found that, for large R, the exchange energy is O(R3exp(-2R)) in contrast to earlier approximations of O(R2.5exp(-2R)). Our result is similar to the classic Heitler-London expression without the unphysical term O(R3ln(R)exp(-2R)).

Original languageEnglish
Article number052525
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume86
Issue number5
DOIs
StatePublished - 30 Nov 2012

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