Unique determination of the cavity radius in Onsager reaction field theory

被引：39

作者：

Luo, Y ^{[1
]}

Agren, H ^{[1
]}

Mikkelsen, KV ^{[1
]}

机构：

[1] UNIV COPENHAGEN,DEPT CHEM,DK-2100 COPENHAGEN O,DENMARK

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 275卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(97)00731-8

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 method based on the combined use of classical Maxwell field theory and modern quantum chemistry reaction field theory is outlined for determining the spherical cavity radius of pure liquids in the Onsager reaction field model. Far each electronic structure model the method provides a unique value for the radius of the spherical cavity. (C) 1997 Elsevier Science B.V.

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页码：145 / 150

页数：6

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