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Applicaition of the statistical method in the theory of intermolecular interactions
Author(s) -
Kołos Włodzimierz,
Radzio Elżbieta
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560130507
Subject(s) - intermolecular force , intermolecular interaction , perturbation theory (quantum mechanics) , statistical physics , kinetic energy , computational chemistry , perturbation (astronomy) , density functional theory , thermodynamics , chemistry , physics , quantum mechanics , molecule
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.