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

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...

Full description

Saved in:
Bibliographic Details
Published in:Molecular physics Vol. 89; no. 5; pp. 1313 - 1325
Main Author: JAN H JENSEN MARK S GORDON
Format: Journal Article
Language:English
Published: Taylor & Francis Group 01-12-1996
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
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