CONFORMATIONAL DEPENDENCE OF ATOMIC MULTIPOLE MOMENTS

被引：60

作者：

KOCH, U

POPELIER, PLA

STONE, AJ

机构：

[1] University Chemical Laboratory, Cambridge, CB2 1EW, Lensfield Road

来源：

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

关键词：

D O I：

10.1016/0009-2614(95)00389-L

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 influence of conformational changes on the molecular charge distribution is investigated for three model compounds. We show that local torsional effects, such as rotations about bonds directly connected to the atom of interest, have an important influence on the atomic charge distribution. The description of the electrostatic potential of flexible molecules can be significantly improved if the torsional dependence of the multipole moments is described by a short Fourier series.

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页码：253 / 260

页数：8

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