ISO-ENERGY CUTOFF FOR THE CALCULATION OF INTERIONIC POTENTIAL OF MEAN FORCE IN WATER

被引：3

作者：

MEZEI, M

机构：

[1] Department of Physiology and Biophysics, Mount Sinai School of Medicine, CUNY, New York, New York

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 52卷 / 01期

关键词：

D O I：

10.1002/qua.560520115

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：

An iso-energy cutoff scheme is introduced for the calculation of the potential of mean force between two ions in water. The cutoff criterion is based on the optimal interaction of the water dipole with the ion pair, for which analytical expressions are derived. Formulas are also derived to characterize the solvent reorganization contribution to the potential of mean force. Treatment of the contributions from waters outside the cutoff is also discussed. (C) 1994 John Wiley & Sons, Inc.

引用

页码：147 / 152

页数：6