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

Record type: Article

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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Citation

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), pp. 19-24. (doi:10.1016/j.cplett.2007.10.104).

More information

Published date: 2007
Keywords: complexes rg, dot-rg, ions

Identifiers

Local EPrints ID: 54333
URI: http://eprints.soton.ac.uk/id/eprint/54333
ISSN: 0009-2614
PURE UUID: 420a8d09-9097-466c-93f6-57b44a4ea8e0

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Date deposited: 31 Jul 2008
Last modified: 17 Jul 2017 14:35

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Contributors

Author: E.P.F. Lee
Author: B.R. Gray
Author: N.A. Joyner
Author: S.H.L.A. Johnson
Author: W.H. Breckenridge
Author: T.G. Wright

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