Accurate potential energy curves for Zn+-Rg (Rg = He-Rn): Spectroscopy and transport coefficients

Lee, E.P.F., Gray, B.R., Joyner, N.A., Johnson, S.H.L.A., Breckenridge, W.H. and Wright, T.G. (2007) Accurate potential energy curves for Zn+-Rg (Rg = He-Rn): Spectroscopy and transport coefficients. Chemical Physics Letters, 450 (1-3), 19-24. (doi:10.1016/j.cplett.2007.10.104).

Abstract

High-quality ab initio potential energy curves are presented for the Zn+–Rg series (Rg = He–Rn). Calculations are performed at the RCCSD(T) level of theory, employing aug-cc-pV5Z quality basis sets, with ‘small core’ relativistic effective core potentials being used for Kr–Rn. We present spectroscopic information for the titular species, derived from our potential energy curves, and compare to previous results. We also present calculated ion transport data and show that mobility minima occur for a number of these systems, albeit at low gas temperatures for some of them.

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