Theoretical Study of Electron Transfer Reactions in Molecular Clusters

Electron transfer reactions between donor and acceptor centers immersed in acetonitrile clusters are studied theoretically by using the dielectric continuum model and molecular dynamics simulations. The distribution of the electrostatic potential energy difference, eDeltaV, between donor and acceptor sites, the solvent reorganization energy and the first-order electron transfer rate constants are estimated as functions of the cluster size. The results of both models for the clusters are compared with the corresponding results obtained for the bulk system.