Electron localization in water clusters. I. Electron–water pseudopotential

Abstract

A local pseudopotential for the interaction of an electron with a water molecule in the electronic ground state is developed. The potential contains Coulomb, adiabatic polarization, exclusion, and exchange contributions. The potential is suitable for a description of excess electron states in water clusers, and for studies of electron solvation in water. Quantum path integral molecular dynamics simulations of electron localization in water clusters employing this potential yield results in agreement with available experimental data and all-electron quantum chemical calculations.