title: Theoretical study of Cl(-)RG (rare gas) complexes and transport of Cl- through RG (RG = He-Rn).
abstract: We present a systematic investigation of the accuracy of the various theories and basis sets that can be applied to study the interaction of Cl(-) ions with Ar atoms. It is conclusively shown that gaseous ion mobility can distinguish among theoretical ion-neutral interaction potentials. Based on the conclusions, high-level ab initio potential energy curves are obtained for all of the Cl(-)-RG (RG = He-Rn) complexes. Spectroscopic constants have been derived from these potentials and are compared to a range of theoretical and experimental data, to which they generally show good agreement. General trends are discussed in comparison to other halogen-rare gas complexes previously studied. The potentials also have been tested by using them to calculate transport coefficients for Cl(-) moving through a bath of RG atoms.
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: Carolyn D
authors.initials: CD
authors.lastname: Withers
authors.forename: Timothy G
authors.initials: TG
authors.lastname: Wright
authors.forename: Larry A
authors.initials: LA
authors.lastname: Viehland
authors.forename: Leonid
authors.initials: L
authors.lastname: Grossman
authors.forename: Charles C
authors.initials: CC
authors.lastname: Kirkpatrick
authors.forename: Edmond P F
authors.initials: EP
authors.lastname: Lee