Solvations: A semi-empirical procedure for including solvation in quantum mechanical calculations of large molecules

被引：219

作者：

Klopman, G. ^{[1
]}

机构：

[1] Cyanamid European Res Inst, CH-1223 Geneva, Switzerland

来源：

CHEMICAL PHYSICS LETTERS | 1967年 / 1卷 / 05期

关键词：

D O I：

10.1016/0009-2614(67)85048-6

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 procedure is described which allows inclusion of the interaction with solvents in semi-empirical S. C. F. calculations of large molecules. It is conveniently described by means of an imaginary particle, tentatively called a solvaton. representing the oriented solvent distribution around each atom.

引用

页码：200 / 202

页数：3

共 10 条

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