SOLVATION DYNAMICS IN HARD-SPHERE SOLVENTS

被引：7

作者：

EVANS, GT

机构：

[1] Department of Chemistry, Oregon State University, Corvallis

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 20期

关键词：

D O I：

10.1063/1.470087

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：

The time correlation function for the solvation energy fluctuation is calculated in context of a hard-sphere kinetic theory. The theory has three ingredients: a frequency measuring the thermal fluctuations in the potential, a frequency measuring the rate of passage of a solvent-solvent pair through the interaction region, and a memory function representing the longer time dynamics associated with particle recollisions. The calculated time correlation function is determined wholly in terms of hard-sphere properties, and when compared with a recent molecular dynamics simulation, the agreement is surprisingly good. The presence of fully correlated recollisions is made known by the appearance of a plateau in the time correlation function. (C) 1995 American Institute of Physics.

引用

页码：8980 / 8984

页数：5

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