An electron–water pseudopotential for condensed phase simulation

Abstract

A simple electron–molecule pseudopotential is obtained that describes the interaction between an excess electron and a rigid water molecule in the electronic ground state. The potential is completely local and involves only spherically symmetric terms with respect to the three molecular nuclei (interaction site model). The potential is thus suitable for large-scale computer simulations, as well as more analytical theories. A description is given of the contributions included in this potential, as well as the ramifications of alternative choices.