Theoretical study of the trans-stilbene isomerization reaction in ethane

被引：19

作者：

Gershinsky, G

Pollak, E

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 10期

关键词：

D O I：

10.1063/1.472256

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 theoretical investigation of the experimental measurements of the isomerization rate of trans-stilbene in liquids is presented. Monte Carlo and molecular dynamics simulations of the reaction indicate that the predominant solvent effect is in raising the isomerization barrier in the potential of mean force as the solvent density is increased. Dynamic friction effects are small. Good agreement is obtained between the numerical and experimental rates. (C) 1996 American Institute of Physics.

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页码：4388 / 4390

页数：3

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