Theoretical study of Ban+–RG (RG=rare gas) complexes and transport of Ban+ through RG (n=1,2; RG=He–Rn)

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 Ba2+–RG complexes, and also to derive the transport coefficients for Ba+ and Ba2+ movi...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-05, Vol.130 (19)
Main Authors: McGuirk, Maureen F., Viehland, Larry A., Lee, Edmond P. F., Breckenridge, W. H., Withers, Carolyn D., Gardner, Adrian M., Plowright, Richard J., Wright, Timothy G.
Format: Article
Language:English
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Summary: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 Ba2+–RG complexes, and also to derive the transport coefficients for Ba+ and Ba2+ 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 Ba2+–RG, and show that this is due to significant dispersion interactions in Ba+–RG.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3132543