A model for bond-breaking electron transfer at metal electrodes

被引：36

作者：

Santos, E

Koper, MTM

Schmickler, W ^{[1
]}

机构：

[1] Univ Ulm, Dept Theoret Chem, Abt Elektrochem, D-89069 Ulm, Germany

[2] Univ Nacl Cordoba, Fac Matemat Astron & Fis, RA-5000 Cordoba, Argentina

[3] Leiden Univ, Leiden Inst Chem, NL-2300 RA Leiden, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 419卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.11.118

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 model Hamiltonian is proposed for bond-breaking electrochemical electron transfer to an adsorbed molecule. The theory is applied to a homonuclear molecule, and self-consistent equations are derived for the occupation probabilities of the orbitals and the system energy. Model calculations result in an adiabatic potential energy surface with a minimum for the adsorbed state with the bond intact and a valley for the two dissociated anions. (c) 2005 Elsevier B.V. All rights reserved.

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页码：421 / 425

页数：5

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