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Approximate exchange perturbation study of intermolecular interactions in molecular complexes

✍ Scribed by W. Andrzej Sokalski; Henryk Chojnacki

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
647 KB
Volume
13
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

In an attempt to rationalize and improve an approximate exchange perturbation scheme related to the model of Murrell et al., more accurate approximations are introduced eliminating the use of empirical parameters. The total interaction energy has been evaluated as the sum of additive electrostatic, exchange, charge transfer, and dispersion contributions. It is proven that the assumption of intramolecular ZDO approximation is equivalent to the use of the Mulliken formula for intermolecular intergrals in the region of small overlap. It is also shown that the use of exact two‐center resonance integrals and atomic multipole expansion leads to a substantial improvement of results. The method has been applied to calculation of interaction energies of some model hydrogen‐bonded complexes of water, hydrogen fluoride, adenine, thymine, guanine, and cytosine using approximate all‐valence wave functions.

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