title: Many-Body Potentials for Aqueous Be2+Derived from ab Initio Calculations.
abstract: An effective three-body potential for the aqueous Be2+ion has been constructed from a large number of high-level ab initio cluster calculations. The new potential was validated in subsequent molecular dynamics simulations of both gas phase ion-water clusters and bulk liquid. The structures of the first and second solvation shells were studied using radial distribution functions and angular distribution functions. The vibrational spectrum of Be2+and first shell waters was examined by computing power spectra from the molecular dynamics simulations. The observed bands showed reasonable agreement with experimental spectroscopic frequencies. The potential of mean force for water exchange between the first and second solvation shells was calculated and the energy barrier for exchange was found to have improved agreement with experiment relative to two-body force fields. Examination of the solvation structure near the transition state yielded results consistent with an associative mechanism.
authors.affiliation: Physical Sciences Department, Dominican University , River Forest, Illinois 60305, United States.
authors.forename: Nicolas D
authors.initials: ND
authors.lastname: Winter