DOI: https://doi.org/10.26089/NumMet.v18r325

Validation of the recrossing-algorithms for the numerical simulations of multichannel electronic transitions to the degenerate states of an acceptor

Authors

  • S.V. Feskov

Keywords:

Brownian simulation
recrossing-algorithm
electron transfer
donor-acceptor systems
nonequi-librium photoreactions

Abstract

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.

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Published

2017-07-28

Issue

Vol. 18 (2017): Issue 3.

Section

Section 1. Numerical methods and applications

Author Biography

S.V. Feskov

Volgograd State University,
Institute of Mathematics and Informational Technologies
• Professor

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