INTEGRAL-EQUATION CALCULATION OF SOLVENT ACTIVATION FREE-ENERGIES FOR ELECTRON-TRANSFER AND PROTON-TRANSFER REACTIONS

被引：14

作者：

BHATTACHARYAKODALI, I ^{[1
]}

VOTH, GA ^{[1
]}

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 43期

关键词：

D O I：

10.1021/j100145a023

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：

The extended reference interaction site method (RISM) integral equation theory is applied to calculate the solvent activation free energy for the Fe2+/Fe3+ electron-transfer and a model proton-transfer reaction in water. In the case of the electron transfer, the calculated free energy is found to be within a few percent of an existing computer simulation result. In the case of the proton-transfer reaction, the agreement with simulation is not as good but is still reasonable.

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页码：11253 / 11257

页数：5

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