Abstract
Rate constant of intermolecular electron transfer (ET) in a photoexcited donor-acceptor model system solvated by a cluster of polar molecules has been expressed in terms of the statistical distribution of the electrostatic potential energy difference between the reacting sites. This distribution has been calculated for a particular case of acetonitrile clusters a ≈120 K by MD computer simulation. The MD values of the cluster reorganization energy and the ET rate constant have been compared with the corresponding MD results for the donor-acceptor pair solvated in bulk acetonitrile and with theoretical predictions based on the continuum model.
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Hilczer, M., Kato, T. & Tachiya, M. Charge separation reaction in clusters of polar molecules: MD simulations. J Radioanal Nucl Chem 232, 131–134 (1998). https://doi.org/10.1007/BF02383727
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DOI: https://doi.org/10.1007/BF02383727