AN INVESTIGATION OF DEFINITIONS OF CHARGE ON AN ATOM IN A MOLECULE

被引：88

作者：

STOUT, EW

POLITZER, P

机构：

[1] Department of Chemistry, Louisiana State University in New Orleans, New Orleans, 70122, Louisiana

来源：

THEORETICA CHIMICA ACTA | 1968年 / 12卷 / 05期

关键词：

D O I：

10.1007/BF00525915

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 study has been made of three different procedures used to define the charge on an atom in a molecule. It was found that none of the three is completely satisfactory, although that proposed by Löwdin seemed to give the best results. The effect of certain other factors, such as the nature of the basis set and the inclusion of the Madelung potential, was also investigated. © 1968 Springer-Verlag.

引用

页码：379 / &

共 17 条

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