Cavitation contribution to the free energy of solvation.: Comparison of different formalisms in the context of MST calculations

被引：40

作者：

Colominas, C

Luque, FJ

Teixidó, J

Orozco, M

机构：

[1] Univ Barcelona, Fac Quim, Dept Bioquim & Biol Mol, E-08028 Barcelona, Spain

[2] Univ Ramon Llull, Inst Quim Sarria, Dept Quim Organ, Barcelona 08017, Spain

[3] Univ Barcelona, Fac Farm, Dept Fisicoquim, E-08028 Barcelona, Spain

来源：

CHEMICAL PHYSICS | 1999年 / 240卷 / 1-2期

关键词：

D O I：

10.1016/S0301-0104(98)00333-4

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：

We present a systematic study on the contribution of the cavitation term to the solvation free energy of a series of small neutral molecules. Different approaches to the calculation of the cavitation term in MST-SCRF calculations of the solvation free energy are analyzed. Optimum van der Waals parameters to be used with different definitions of cavitation contributions are obtained for water, chloroform and carbon tetrachloride. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：253 / 264

页数：12

共 51 条

[1] RELATIONSHIP BETWEEN HARD-SPHERE FLUID AND FLUIDS WITH REALISTIC REPULSIVE FORCES [J].