MONTE CARLO SIMULATION STUDY OF FREE ENERGY CURVES FOR ELECTRON TRANSFER REACTIONS IN POLAR SOLUTIONS BY CONSIDERING THE ELECTRONIC POLARIZABILITY

被引：16

作者：

Hatano, Yasuyo ^{[1
]}

Kakitani, Toshiaki ^{[2
]}

Enomoto, Yoshitaka ^{[2
]}

Yoshimori, Akira ^{[2
]}

机构：

[1] Chukyo Univ, Fac Liberal Arts, Syowa Ku, Nagoya, Aichi 466, Japan

[2] Nagoya Univ, Dept Phys, Fac Sci, Chikusa Ku, Nagoya, Aichi 46401, Japan

来源：

MOLECULAR SIMULATION | 1991年 / 6卷 / 4-6期

关键词：

Monte Carlo simulation of polar solution; free energy curve; curvature ratio; non-linear response; electronic polarizability; density fluctuation;

D O I：

10.1080/08927029108022428

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 have conducted Monte Carlo simulations of polar solutions with a spherical hard core model by properly taking into account the electronic polarizability of solvent molecules. We have calculated the free energy curve as a function of the reaction coordinate of electron transfer reactions in cases where the reactant is neutral and charged. From the analysis of the free energy curvature ratio between the two cases, we have found that the electronic polarizability contributes to enhance the non-linear response of solvent polarizations and that this enhancement is greatly strengthened if the translational motion of solvent molecules is frozen.

引用

页码：191 / 198

页数：8

共 23 条

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