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- W2056206737 abstract "A molecular model for an electron transfer reaction at a solution–electrode interface is developed. The solvent diabatic free energy curves for the reaction Fe+3+e−→Fe+2 are calculated using an umbrella sampling procedure. These are used to calculate the rate of electron transfer as a function of the electrode–solution potential difference in the electronically nonadiabatic region. A model Hamiltonian for the adiabatic case is also developed and used to calculate the adiabatic free energy surface. Reactive flux correlation functions are used to determine the solvent dynamical corrections to the rate. A comparison between the molecular dynamics and the Kramers and Grote–Hynes theories is made." @default.
- W2056206737 created "2016-06-24" @default.
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- W2056206737 date "1994-03-01" @default.
- W2056206737 modified "2023-10-16" @default.
- W2056206737 title "Molecular dynamics of adiabatic and nonadiabatic electron transfer at the metal–water interface" @default.
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- W2056206737 doi "https://doi.org/10.1063/1.466397" @default.
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