Quantum mechanical approaches towards understanding electron transfer processes
Electron transfer, one of the fundamental processes encountered both in biological and chemical systems, proceeds often via tunneling. The determination of the tunneling mechanism and rate, thus, has been of longstanding interest to the community. We have recently proposed two multi-state path integral formulations: the mean-field (MF) and mapping variable (MV) ring polymers, that allows us to determine the optimal tunneling pathway - the ring polymer instanton (RPI) - in nonadiabatic systems which involve multiple electronic states. We demonstrate that the method accurately predicts the rate for electronic coupling ranging over three orders of magnitude. We have extended the methods to compute RPIs in the condensed phase via a full-system bath, and a reduced dimensional path integral formulation.
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