Density matrices in the theory of chemical reactions
Abstract
Charge transfer reactions in condensed phase are considered with a special emphasis on the density matrix technique invoked as a working tool. The standard theory of a CT in polar liquids (Marcus, Levich, Dogonadze, Jortner et al) is briefly sketched. The original model of a solid-phase CT reaction which applies the approximation of a single local mode interacting with the phonon spectrum of its environment is discussed based on the recent work developed in our group. We demonstrate that the convergence problems arising when the Fermi golden rule approximation is applied to treat kinetics of reacting CT systems involving local modes are safely avoided when the rate computation is systematically shifted down to the lower complex-time half-plane. Starting from this idea, the efficient algorithm of the rate calculation is elaborated.
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