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

Spectroscopy of M+? Rg and transport coefficients of M+ in Rg (M = Rb-Fr; Rg = He-Rn)
Spectroscopy of M+? Rg and transport coefficients of M+ in Rg (M = Rb-Fr; Rg = He-Rn)
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.
monte-carlo-simulation, longitudinal diffusion-coefficients, static dipole polarizabilities, interaction potentials, transverse diffusion, complexes rg, ar gases, ons, ne, mobilities
1463-9076
4233-4239
Hickling, Holly L.
1527a8e9-f055-4e2a-b8bb-6c9a2b090720
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Shepherd, Dessa T.
ce4e8b12-0d6a-415d-b585-30e5d173811e
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Hickling, Holly L.
1527a8e9-f055-4e2a-b8bb-6c9a2b090720
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Shepherd, Dessa T.
ce4e8b12-0d6a-415d-b585-30e5d173811e
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

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).

Record type: Article

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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More information

Published date: 2004
Additional Information: PCCP
Keywords: monte-carlo-simulation, longitudinal diffusion-coefficients, static dipole polarizabilities, interaction potentials, transverse diffusion, complexes rg, ar gases, ons, ne, mobilities

Identifiers

Local EPrints ID: 20230
URI: http://eprints.soton.ac.uk/id/eprint/20230
ISSN: 1463-9076
PURE UUID: 83e2b322-3649-4469-b420-1692bb409e05

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Date deposited: 21 Feb 2006
Last modified: 15 Mar 2024 06:23

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Contributors

Author: Holly L. Hickling
Author: Larry A. Viehland
Author: Dessa T. Shepherd
Author: Pavel Soldán
Author: Edmond P.F. Lee
Author: Timothy G. Wright

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