Ab initio atomistic dynamical study of an excess electron in water

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