title: Theoretical study of Ba(n+)-RG (RG = rare gas) complexes and transport of Ba(n+) through RG (n = 1,2; RG = He-Rn).
abstract: We present high-level ab initio potential energy curves for barium cations and dications interacting with RG atoms (RG = rare gas). These potentials are employed to derive spectroscopic parameters for the Ba(+)-RG and Ba(2+)-RG complexes, and also to derive the transport coefficients for Ba(+) and Ba(2+) moving through a bath of the rare gas. The results are compared to the limited experimental data, which generally show reasonable agreement. We identify a large change in binding energy going from Ba(+)-He and Ba(+)-Ne to Ba(+)-Ar, which is not present in Ba(2+)-RG, and show that this is due to significant dispersion interactions in Ba(+)-RG.
authors.affiliation: Department of Science, Chatham University, Pittsburgh, Pennsylvania 15232, USA.
authors.forename: Maureen F
authors.initials: MF
authors.lastname: McGuirk
authors.forename: Larry A
authors.initials: LA
authors.lastname: Viehland
authors.forename: Edmond P F
authors.initials: EP
authors.lastname: Lee
authors.forename: W H
authors.initials: WH
authors.lastname: Breckenridge
authors.forename: Carolyn D
authors.initials: CD
authors.lastname: Withers
authors.forename: Adrian M
authors.initials: AM
authors.lastname: Gardner
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Plowright
authors.forename: Timothy G
authors.initials: TG
authors.lastname: Wright