Showing papers on "Path integral molecular dynamics published in 1988"
TL;DR: A local pseudopotential for the interaction of an electron with a water molecule in the electronic ground state is developed in this paper, which contains Coulomb, adiabatic polarization, exclusion, and exchange contributions.
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
150 citations
TL;DR: In this paper, the authors provided theoretical information from quantum path integral molecular dynamics simulations on the size dependence of the mean optical excitation energy of the localized excess electron in (H 2 O) n − (n = 8-128 ) cluster.
12 citations
01 Jan 1988
TL;DR: In this article, the authors provided theoretical information from quantum path integral molecular dynamics simulations on the size dependence of the mean optical excitation energy of the localized excess electron in (H>O); (n = 8128) cluster.
Abstract: We provide theoretical information from quantum path integral molecular dynamics simulations on the size dependence of the mean optical excitation energy of the localized excess electron in (H>O); (n = 8128) cluster. We consider the energetics and the nature of the electronic excitation, i.e. bound-continuum and bound-bound transitions, and their interrelationship to the excess electron localization modes via surface and interior states in water clusters.
3 citations