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Effective coupling in bridged electron transfer molecules: Computational formulation and examples (1992)

Evenson, Jeffrey W. ; Karplus, Martin

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 96 (1992), S. 5272-5278

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Details

ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: The effective electronic donor/acceptor coupling (HDA) for a bridged electron transfer system is defined. An expression for HDA in terms of the bridge Green's function is developed for systems represented by a tight-binding Hamiltonian. HDA is computed exactly for two systems and the existence of a dimensionless parameter which determines whether the effective coupling oscillates or decays with increasing donor/acceptor distance is demonstrated. A numerical technique for computing HDA is developed and shown to be significantly more powerful than conventional techniques.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.462712

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