GAUSSIAN MULTIPOLE FUNCTIONS FOR DESCRIBING MOLECULAR CHARGE-DISTRIBUTIONS

被引：32

作者：

WHEATLEY, RJ ^{[1
]}

机构：

[1] UNIV DURHAM,DEPT CHEM,DURHAM DH1 3LE,ENGLAND

来源：

MOLECULAR PHYSICS | 1993年 / 79卷 / 03期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1080/00268979300101481

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：

Differentiating spherical Gaussians produces a set of Gaussian multipole functions that behave asymptotically in the same way as point multipoles but are more useful for describing molecular charge densities as they also include charge overlap effects at short range. Coulomb matrix elements between Gaussian multipoles are readily evaluated, including the anisotropy. A simple general equation for interactions between point multipoles is also derived.

引用

页码：597 / 610

页数：14

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