IFEG   20353
INSTITUTO DE FISICA ENRIQUE GAVIOLA
Unidad Ejecutora - UE
artículos
Título:
Bond-breaking electron transfer of diatomic reactants
Autor/es:
E. SANTOS, M.T.M. KOPER Y W. SCHMICKLER
Revista:
CHEMICAL PHYSICS
Editorial:
Elsevier
Referencias:
Año: 2008 vol. 344 p. 195 - 201
ISSN:
0301-0104
Resumen:
A model Hamiltonian for concerted bond breaking and electron-transfer reactions at metal electrodes is presented; it combines elements of the Marcus theory, the Anderson–Newns model, and tight binding. The formalism is developed explicitly for the dissociation of a homonuclear diatomic molecule. A set of self-consistent equations for the densities of states of the reactants is derived, which allows the calculation of potential energy surfaces as a function of the molecular bond length and the generalized solvent coordinate. Model calculations have been performed both for the reduction and the oxidation of the molecule.