"Validation of the recrossing-algorithms for the numerical simulations of multichannel electronic transitions to the degenerate states of an acceptor"
Feskov S.V.

The multichannel electron transfer from the donor compound of a molecular system to a set of the degenerate states of an acceptor is considered within the Zusman-Bixon-Jortner model. An expression for the probability of transition to each of the acceptor states from the delta-localized state on the donor is obtained using the Green's function technique. Correctness of two recrossing-type numerical algorithms is analyzed by comparing the expected frequencies of transitions to different product states with the calculated probabilities. The numerical schemes are tested using the QM2L software package.

Keywords: Brownian simulation, recrossing-algorithm, electron transfer, donor-acceptor systems, nonequilibrium photoreactions.

  • Feskov S.V. – Volgograd State University, Institute of Mathematics and Information Technologies; Universitetskii prospekt, 100, Volgograd, 400062, Russia; Dr. Sci., Professor, e-mail: serguei.feskov@volsu.ru