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Investigation of intermolecular interactions based on the atomic statistical model

✍ Scribed by Elżbieta Radzio-Andzelm

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
550 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Possibilities of improving individual contributions to the statistical interaction energy (kinetic and exchange) are examined. A new method of calculating statistical interaction energies is proposed. The exchange term is calculated using a suitably modified second‐order gradient correction. For the kinetic contribution the accurate formula corresponding to the first‐order perturbation theory is applied. The calculations have been carried out for several pairs of noble gas atoms.

📜 SIMILAR VOLUMES

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