Spectroscopy of M+? Rg and transport coefficients of M+ in Rg (M = Rb-Fr; Rg = He-Rn)

Hickling, Holly L., Viehland, Larry A., Shepherd, Dessa T., Soldán, Pavel, Lee, Edmond P.F. and Wright, Timothy G. (2004) Spectroscopy of M+? Rg and transport coefficients of M+ in Rg (M = Rb-Fr; Rg = He-Rn). Physical Chemistry Chemical Physics, 6 (17), 4233-4239. (doi:10.1039/b405221h).

Abstract

High-level, CCSD(T), ab initio calculations are employed to determine accurate potential energy curves for the Rb+ . Rg, Cs+ . Rg and Fr+ . Rg species (where Rg = He-Rn). Large flexible valence basis sets are combined with effective core potentials (ECPs). The potential energy curves are used to obtain spectroscopic constants and, in addition, to calculate transport coefficients for Rb+, Cs+ and Fr+ moving in the respective rare gas. These transport coefficients are then statistically compared to previous data. It is concluded that the potentials are reliable. Some disagreement is found with some of the Cs+ transport data, which is attributed to non-equilibration in the experiments performed for heavy-M+/light Rg combinations. A distinct advantage of the present potentials is that they are totally ab initio, and consequently do not require experimental data to which to be fitted, as do many of the various forms of model potential available.

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