A classic example of a multicenter molecule is a mixed valence compound that contains a pair of metal sites that can change their oxidation state through electron transfer. Fewest-switches surface hopping (FSSH) is combined with transition path sampling (TPS) to produce a new method called nonadiabatic path sampling (NAPS). The NAPS method is applied to a model mixed-valence electron transfer system coupled to a Langevin bath. Integrating FSSH within the TPS framework expands the applicability of both approaches and creates a new method that will be helpful in determining detailed mechanisms for nonadiabatic reactions in the condensed phase.

Nonadiabatic electron-transfer in mixed-valence molecules

253rd National Meeting (2017)

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