Statistical analysis of distributed multipoles derived from molecular electrostatic potentials

被引：30

作者：

Chipot, C ^{[1
]}

Angyan, JG ^{[1
]}

Millot, C ^{[1
]}

机构：

[1] Univ Nancy 1, Chim Theor Lab, Unite Mixte Rech CNRS 7565, F-54506 Vandoeuvre Nancy, France

来源：

MOLECULAR PHYSICS | 1998年 / 94卷 / 06期

关键词：

D O I：

10.1080/002689798167458

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 simple way to obtain distributed electric multipoles on a selection of sites in a molecule is described. The method is based on a statistical analysis of the multipole components aimed at reproducing the electrostatic potential created by the molecular charge distribution on a grid of points around the molecule. Applications to hydrogen fluoride, water, carbon tetrafluoride, carbon tetrachloride, dichloro-difluoro-methane, methanol and formaldehyde are presented to illustrate this novel approach.

引用

页码：881 / 895

页数：15

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