A MONTE-CARLO SIMULATION OF FREE-ENERGY RELATIONSHIPS FOR THE ELECTRON-TRANSFER REACTION BETWEEN FE+ AND FE2+ IN WATER

被引：11

作者：

GONZALEZLAFONT, A ^{[1
]}

LLUCH, JM ^{[1
]}

OLIVA, A ^{[1
]}

BERTRAN, J ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA, DEPT QUIM, E-08193 BARCELONA, SPAIN

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 10期

关键词：

D O I：

10.1002/jcc.540121002

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A free energy barrier DELTA-F not-equal = 174.2 kJ/mol for the self-exchange electron transfer reaction model Fe+/Fe2+ in water has been calculated by combining Monte Carlo simulations and the statistical perturbation theory. We have shown that, even for those electron transfer reactions that present a very high free energy barrier of activation, the free energy curve behaves parabolically versus the reaction coordinate, which justifies the quadratic expression for the activation free energy done by Marcus.

引用

页码：1165 / 1171

页数：7

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