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Marcus microscopic model described

The theory for this intermolecular electron transfer reaction can be approached on a microscopic quantum mechanical level, as suggested above, based on a molecular orbital (filled and virtual) approach for both donor (solute) and acceptor (solvent) molecules. If the two sets of molecular orbitals can be in resonance and can physically overlap for a given cluster geometry, then the electron transfer is relatively efficient. In the cases discussed above, a barrier to electron transfer clearly exists, but the overall reaction in certainly exothermic. The barrier must be coupled to a nuclear motion and, thus, Franck-Condon factors for the electron transfer process must be small. This interaction should be modeled by Marcus inverted region electron transfer theory and is well described in the literature (Closs and Miller 1988 Kang et al. 1990 Kim and Hynes 1990a,b Marcus and Sutin 1985 McLendon 1988 Minaga et al. 1991 Sutin 1986). [Pg.187]

Unlike the original Marcus theory, which uses the continuum model for solvent, the method described above can provide a microscopic picture for the solvent fluctuation. It will be of great interest to explore the chemistry of the electron transfer reaction, including the specific dependence of the rate constant on the variety of solute and solvent. [Pg.37]

A detailed review of the spin-boson model can be found in [13]. In case of electron transfer in proteins, the spin-boson model can be related to a simple microscopic picture, namely, the well-known Marcus energy diagram[14, 15]. In this diagram, the free energy of both reactant and product states is described by a one-dimensional harmonic potential with identical force constants /. We assume the reactant and product free energy curves have the functional form. [Pg.302]


See other pages where Marcus microscopic model described is mentioned: [Pg.33]    [Pg.65]    [Pg.118]    [Pg.383]    [Pg.33]   
See also in sourсe #XX -- [ Pg.117 , Pg.118 , Pg.119 , Pg.120 ]




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