Ab initio atomistic dynamical study of an excess electron in water

Abstract

The microscopic transport processes of an excess electron in bulk water are studied using hybrid ab initio molecular dynamics calculations. In contrast to the typical cavity obtained with solvated anions, the electron cavity structure is found to be much more variable, with water molecules easily exchanging at the surface of the cavity. The microscopic mechanism of electron transport involves a novel sequence of opportunistic electron redistributions driven by a positive feedback between thermal fluctuations and the attraction of the electron to hydrogen atoms that are not saturated in hydrogen bonding. (C) 2001 Elsevier Science B.V. All rights reserved.