An approximate formula for the intermolecular Pauli repulsion between closed shell molecules

The exchange repulsion formula proposed by Murrell and co-workers (Proc. Roy. Soc. (Lond.) 1965, A284, 566; J. chem. Phys., 1967, 47, 4916) is considered in detail. Potentially important terms missing in the formalism of Murrell and co-workers are identified and evaluated for the water dimer using s...

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Bibliographic Details
Published inMolecular physics Vol. 89; no. 5; pp. 1313 - 1325
Main Author JAN H JENSEN MARK S GORDON
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 01.12.1996
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Summary:The exchange repulsion formula proposed by Murrell and co-workers (Proc. Roy. Soc. (Lond.) 1965, A284, 566; J. chem. Phys., 1967, 47, 4916) is considered in detail. Potentially important terms missing in the formalism of Murrell and co-workers are identified and evaluated for the water dimer using several basis sets. Insights into the contributing terms are obtained by using localized molecular orbitals. The results point towards a relatively simple expression for intermolecular exchange repulsion, based on the isolated wavefunctions of the two overlapping species.
ISSN:0026-8976
1362-3028
DOI:10.1080/002689796173200