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 originale | Inglese |
---|---|
pagine (da-a) | 87-105 |
Numero di pagine | 19 |
Rivista | Journal of Molecular Liquids |
Volume | 60 |
Numero di pubblicazione | 1-3 |
DOI | |
Stato di pubblicazione | Pubblicato - lug 1994 |
Pubblicato esternamente | Sì |