Influence of interionic separation in electron transfer reactions

被引：0

作者：

Carvalho, AP ^{[1
]}

Cordeiro, MNDS ^{[1
]}

Gomes, JANF ^{[1
]}

机构：

[1] Fac Ciencias Porto, Dept Quim, CEQUP, P-4169007 Oporto, Portugal

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 488卷

关键词：

PMF; electron transfer; copper; ionic solutions; Monte Carlo;

D O I：

10.1016/S0166-1280(98)00630-7

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 study is presented on the influence of the interionic separation between the reacting metal cations on the kinetics of electron transfer reactions. The results of some simulations are presented to characterize the dependence of the activation free energy of the electron transfer process relatively to the interionic separation as well as the potential of mean force between the two cations considered in this study, Cu+ and Cu2+, in aqueous medium. The use of truncation of coulombic interactions is compared with the: use of Ewald sums in the treatment of long range interactions. The truncation of coulombic interactions in the simulations is observed to have a strong influence in the final results. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：169 / 178

页数：10

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