MANY-ORBITAL CLUSTER EXPANSION FOR THE EXCHANGE-REPULSION ENERGY IN THE INTERACTION OF CLOSED-SHELL SYSTEMS - NEON-NEON INTERACTION

被引：21

作者：

BULSKI, M

CHALASINSKI, G

JEZIORSKI, B

机构：

[1] Quantum Chemistry Laboratory, University of Warsaw, Warsaw, 02-093

来源：

THEORETICA CHIMICA ACTA | 1979年 / 52卷 / 02期

关键词：

Closed-shell systems; Neon-neon interaction;

D O I：

10.1007/BF00634785

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The energy of exchange repulsion between two closed-shell systems described by determinantal wave functions has been represented as a sum of contributions arising from the interaction of two, three and four orbitals at a time. These contributions have been calculated for the interaction of two neon atoms. It has been found that in the van der Waals minimum region the two-orbital components are of secondary importance and that about 90% of the total exchange energy originates from the three-orbital interactions of L-shell electrons. The four-orbital as well as the double-exchange terms have been found negligible. The approximate algorithms for evaluation of the exchange repulsion energy have been tested and discussed. © 1979 Springer-Verlag.

引用

页码：93 / 101

页数：9

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