A model for bond-breaking electron transfer at metal electrodes

被引：35
|
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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