NON-PAIRWISE ADDITIVITY IN THE EXCHANGE ENERGY FOR A TRIO OF CARBON ATOMS IN AN EQUILATERAL TRIANGLE
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Date
1968
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Ohio State University
Abstract
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 non-bonding, the deviation calculated using SCF functions being about twice as large as that calculated using Slater functions.
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Author Institution: Department of Chemistry, Denver Center