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).

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Description/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.

Item Type: Article
ISSNs: 0009-2614 (print)
Related URLs:
Keywords: complexes rg, dot-rg, ions
Subjects: Q Science
Q Science > QD Chemistry
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 54333
Date Deposited: 31 Jul 2008
Last Modified: 27 Mar 2014 18:37
URI: http://eprints.soton.ac.uk/id/eprint/54333

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