title: A self-consistent polarization potential model for describing excess electrons interacting with water clusters.
abstract: A new polarization model potential for describing the interaction of an excess electron with water clusters is presented. This model, which allows for self-consistent electron–water and water–water polarization, including dispersion interactions between the excess electron and the water monomers, gives electron binding energies in excellent agreement with high-level ab initio calculations for both surface-bound and cavity-bound states of (H(2)O)(n)(-) clusters. By contrast, model potentials that do not allow for a self-consistent treatment of electron–water and water–water polarization are less successful at predicting the relative stability of surface-bound and cavity-bound excess electron states.
authors.affiliation: Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
authors.forename: Vamsee K
authors.initials: VK
authors.lastname: Voora
authors.forename: Jing
authors.initials: J
authors.lastname: Ding
authors.forename: Thomas
authors.initials: T
authors.lastname: Sommerfeld
authors.forename: Kenneth D
authors.initials: KD
authors.lastname: Jordan