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Molecular dynamics simulations are used to study the mechanism and kineticsof hydrated electron diffusion. The electron center of mass is found to exhibitBrownian-type behavior with a diffusion coefficient considerably greater thanthat of the solvent. As previously postulated by both experimental andtheoretical works, the instantaneous response of the electron to thelibrational motions of surrounding water molecules constitutes the principalmode of motion. The diffusive mechanism can be understood within thetraditional framework of transfer diffusion processes, where the diffusive stepis akin to the exchange of an extramolecular electron between neighboring watermolecules. This is a second-order process with a computed rate constant of 5.0ps^{-1} at 298 K. In agreement with experiment the electron diffusion exhibitsArrhenius behavior over the temperature range of 298-400 K. We compute anactivation energy of 8.9 kJ/mol. Through analysis of Arrhenius plots and theapplication of a simple random walk model it is demonstrated that the computedrate constant for exchange of an excess electron is indeed the phenomenologicalrate constant associated with the diffusive process.

Mechanism and kinetics of hydrated electron diffusion