Nonpairwise Additivity in the Exchange Energy for a Trio of Carbon Atoms in an Equilateral Triangle

In order to gauge the importance of deviation from pairwise additivity in the intermolecular potential, a calculation of the exchange energy of a model system consisting of three carbon atoms arranged in a triangle has been performed. The calculations were carried out using both Slater and SCF funct...

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Bibliographic Details
Published in:The Journal of chemical physics 1968-01, Vol.49 (10), p.4478-4480
Main Author: Williams, Denis R.
Format: Article
Language:English
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Summary:In order to gauge the importance of deviation from pairwise additivity in the intermolecular potential, a calculation of the exchange energy of a model system consisting of three carbon atoms arranged in a triangle has been performed. The calculations were carried out using both Slater and SCF functions as a basis set. Each of these functions are expanded in terms of Gaussian orbitals, so that the appropriate three-center integrals can be evaluated. It has been shown that deviations are considerable at distances that are normally taken to be nonbonding, the deviation calculated using SCF functions being about twice as large as that calculated using Slater functions.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1669900