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Generalizing the Marcus equation
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DOI：10.1063/5.0007569.png)
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Abstract
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The Marcus equation for the rate of an electron-transfer reaction can be generalized to cover larger electronic-interaction matrix elements, irregular free-energy surfaces, and coupling to multiple vibrational modes and to recognize the different effects of vibrational relaxations and pure dephasing. Almost all the information needed to calculate the rate constant can be obtained from a quantum-classical molecular dynamics simulation of the system in the reactant state. Because the final expression for the rate constant does not depend on the reorganization energy, it is insensitive to slow relaxations that follow the reaction.
Keywords:
ELECTRON-TRANSFER REACTIONS
ULTRAFAST CHARGE SEPARATION
FREE-ENERGY RELATIONSHIPS
PORPHYRIN-IMIDE DYADS
QM-MM SIMULATIONS
EXCITED-STATE
TRYPTOPHAN FLUORESCENCE
VIBRATIONAL-RELAXATION
GAP LAW
SOLVENT
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