Nonadiabatic Proton-Coupled Electron Transfer Reactions: Impact of Donor−Acceptor Vibrations, Reorganization Energies, and Couplings on Dynamics and Rates
Hatcher E, Soudackov A, Hammes-Schiffer S. Nonadiabatic Proton-Coupled Electron Transfer Reactions: Impact of Donor−Acceptor Vibrations, Reorganization Energies, and Couplings on Dynamics and Rates. The Journal Of Physical Chemistry B 2005, 109: 18565-18574. PMID: 16853391, DOI: 10.1021/jp052909f.Peer-Reviewed Original ResearchConceptsElectron transfer reactionsSolvent reorganization energyReorganization energyMolecular dynamics simulationsTransfer reactionsProton donor-acceptor motionDistance dependenceDynamics simulationsPCET rateRate expressionNonadiabatic couplingMode vibrational frequenciesNonadiabatic protonVibrational frequenciesFlux correlation functionsSolventReactionAnalytical rate expressionProtonsEnergy decreasesPCETModel systemShort-time approximationFundamental aspectsEnergy
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