Application of path integral simulations to the study of electron solvation in polar fluids

Abstract

The application of path integral calculations to the study of a quantum solute in a classical solvent is reviewed. Recent published results on the hydrated electron are used to illustrate the possibilities of such calculations and to demonstrate their dependence on the assumed electron-solvent potential. New results are presented for the solvated electron in ammonia. The effect of alkylation of ammonia on the nature of the solvated electron is also studied. Various distribution functions which characterize the structure around the solvated electrons are presented and a qualitative discussion is given of the electron absorption spectrum. The electron is found to be relatively compact in all of these solvents, but, in agreement with experiment, it is somewhat more diffuse in methylamine than in ammonia.