DIELECTRIC FRICTION AND SOLVATION DYNAMICS - A MOLECULAR-DYNAMICS STUDY

被引：55

作者：

BRUEHL, M ^{[1
]}

HYNES, JT ^{[1
]}

机构：

[1] UNIV COLORADO, DEPT CHEM & BIOCHEM, BOULDER, CO 80309 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 10期

关键词：

D O I：

10.1021/j100189a028

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 van der Zwan-Hynes relation connecting the solvation time and the dielectric friction for a solute in a polar solvent is tested via molecular dynamics computer simulation. For partially and fully ionic diatomic solute pairs in a model polar aprotic solvent, for which there is considerable dielectric friction, the relation is found to be satisfied to within a factor of 2 and to correctly follow the trends observed for different solute pairs. Deficiencies of the relation are also discussed. Pronounced solute rotational caging associated with strong electrostatic solute-solvent interactions is also observed.

引用

页码：4068 / 4074

页数：7

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