A simple solvent model for electron transfer reactions.

Maurizio Cossi, Maurizio Persico, Jacopo Tomasi

Risultato della ricerca: Contributo su rivistaArticolo in rivistapeer review

Abstract

An application of the polarizable continuum solvent model to the Fe2+/Fe3+ electron exchange reaction in water is presented. The model accounts for the internal energy of the ions, and the electrostatic and repulsion terms of the solute-solvent interaction. By describing all the solvent motions with only two geometrical parameters, one finds an activation energy in good agreement with experimental values; the model provides a simple and coherent description of the diffusion and activation steps of the reaction, and a way of directly calculating a quantity that appears in the expression of electronic transmission factor.

Lingua originaleInglese
pagine (da-a)87-105
Numero di pagine19
RivistaJournal of Molecular Liquids
Volume60
Numero di pubblicazione1-3
DOI
Stato di pubblicazionePubblicato - lug 1994
Pubblicato esternamente

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