MOLECULAR THEORY FOR THE NONEQUILIBRIUM FREE-ENERGY PROFILE IN ELECTRON-TRANSFER REACTION

被引：34

作者：

CHONG, SH ^{[1
]}

MIURA, S ^{[1
]}

BASU, G ^{[1
]}

HIRATA, F ^{[1
]}

机构：

[1] KYOTO UNIV,FAC SCI,DEPT CHEM,KYOTO 60601,JAPAN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 26期

关键词：

D O I：

10.1021/j100026a015

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 new method for obtaining the free energy profile for electron transfer reaction in a polar solvent based on the extended reference interaction site method (ex-RISM) in the statistical mechanical theory of molecular liquids. The method, applied to a simple model of an exchange reaction, yields quantitatively good results in terms of agreement with simulation results. We also discuss the parabolicity of the free energy profile and potential applicability of our method.

引用

页码：10526 / 10529

页数：4

共 16 条

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