Abstract
Electron transfer, such as occurs between ions in solution or between an ion and an electrode, is one of the most fundamental processes in Chemistry. Recent advances in theoryl,2 and simulation techniques3–12 now make it possible to study different aspects of the behavior of electrons in polar fluids. In the near future, it may even prove possible to study electron transfer processes via simulation techniques. However, for the present we focus on a slightly simpler problem which will serve as a prototypic example of electron transfer: the transfer of an electron from its solvated state to an ion, in solution. We have chosen to study first the recombination reaction between a solvated electron and a lithium ion solvated in liquid ammonia. It is now a relatively routine matter to use classical simulation techniques to examine ionic solvation in polar fluids. Thus, the study of a lithium ion in liquid ammonia presents few problems or challenges other than deciding on the potential models for use in the Monte Carlo or molecular dynamics calculation.® In the case of the electron, the Feynman path integral formulation of quantum statistical mechanics enables us to not only treat the electron quantum mechanically but also to treat the classical ion (Li+) and the solvent molecules (ammonia) on an equal footing.6
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© 1988 Plenum Press, New York
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Klein, M.L., Sprik, M. (1988). Diabatic Electron-Ion Recombination in a Polar Solvent. In: Moreau, M., Turq, P. (eds) Chemical Reactivity in Liquids. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-1023-5_14
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DOI: https://doi.org/10.1007/978-1-4613-1023-5_14
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