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Applicaition of the statistical method in the theory of intermolecular interactions

✍ Scribed by Włodzimierz Kołos; Elżbieta Radzio

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

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✦ Synopsis

Abstract

The approximate way of calculating the supermolecular density applied in the Gordon and Kim method is examined. If the supermolecular density is approximated by a sum of the subsystem densities, the results for the individual contributions to the interaction energy (kinetic, potential) appear to be incorrect as compared with those obtained in the SCF approach and in first‐order perturbation theory. However, a considerable improvement of the statistical results is obtained if a more suitably calculated supermolecular density is used. All calculations have been carried out for the He~2~ system.

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