A Born-Oppenheimer approach to adiabatic electrochemical charge transfer processes

被引：18

作者：

Kuznetsov, AM

Medvedev, IG

Ulstrup, J

机构：

[1] Russian Acad Sci, AN Frumkin Electrochem Inst, Moscow 117071, Russia

[2] Tech Univ Denmark, Inst Chem, DK-2800 Lyngby, Denmark

来源：

ELECTROCHEMISTRY COMMUNICATIONS | 2000年 / 2卷 / 03期

关键词：

chemical bond rearrangement; two-electron dissociative processes;

D O I：

10.1016/S1388-2481(99)00154-X

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

An approach for the construction of the Hamiltonians and free energy surfaces for adiabatic electrochemical reactions accompanied by a considerable reorganization of the intramolecular structure is presented. For one-electron processes it reproduces the results of Koper and Voth (Chem. Phys. Lett. 282 (1998) 100) without an a priori introduction of a switching function transforming the bonding molecular potential into an antibonding one. The present approach is extended to two-electron processes, which are of importance for the dissociative adsorption and electrocatalysis. (C) 2000 Elsevier Science S.A. All rights reserved.

引用

页码：135 / 140

页数：6

共 24 条

[1] Large-scale computer simulation of an electrochemical bond-breaking reaction [J].