期刊
CHEMICAL PHYSICS LETTERS
卷 419, 期 4-6, 页码 421-425出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2005.11.118
关键词
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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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