Molecular dynamics simulation results are presented for model electronically adiabatic electron-transfer reactions in a model polar solvent. Transmission coefficients K characterizing the departure of the rates from the Marcus theory predictions are determined, and theoretical approaches to predicting K in terms of solvent dynamics are examined.
Molecular dynamics simulation of electron-transfer reactions in solution / Dominic A., Zichi; Giovanni, Ciccotti; James T., Hynes; Ferrario, Mauro. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. - ISSN 0022-3654. - STAMPA. - 93:(1989), pp. 6261-6265. [10.1021/j100354a001]
Molecular dynamics simulation of electron-transfer reactions in solution
FERRARIO, Mauro
1989
Abstract
Molecular dynamics simulation results are presented for model electronically adiabatic electron-transfer reactions in a model polar solvent. Transmission coefficients K characterizing the departure of the rates from the Marcus theory predictions are determined, and theoretical approaches to predicting K in terms of solvent dynamics are examined.
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