NONEXPANDED COUPLED HARTREE-FOCK APPROACH TO EVALUATION OF 3-BODY INDUCTION ENERGIES

被引：7

作者：

CYBULSKI, SM ^{[1
]}

机构：

[1] OAKLAND UNIV,DEPT CHEM,ROCHESTER,MI 48309

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 238卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(95)00432-4

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：

A method for the calculation of the nonexpanded three-body second- and third-order coupled Hartree-Fock induction energies is developed. Both the long-range multipolar contributions as well as the short-range penetration effects are taken into account. The latter are shown to be significant in certain cases. The relationship between perturbative induction energies and the supermolecule deformation energy is discussed. The equivalence of the two approaches is demonstrated in the region of small intermolecular overlap. Illustrative calculations are reported for (H2O)(3) and Ar2HCl.

引用

页码：261 / 269

页数：9

共 35 条

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