Spectroscopy of K+ •Rg and transport coefficients of K+ in Rg (Rg=He-Rn)
Spectroscopy of K+ •Rg and transport coefficients of K+ in Rg (Rg=He-Rn)
Ab initio calculations employing the coupled-cluster method, with single and double substitutions and accounting for triple excitations noniteratively [CCSD(T)], are used to obtain accurate potential energy curves for the K+.He, K+.Ne, K+.Ar, K+.Kr, K+.Xe, and K+.Rn cationic complexes. From these potentials, rovibrational energy levels and spectroscopic parameters are calculated. In addition, mobilities and diffusion coefficients for K+ cations moving through the six rare gases are calculated, under conditions that match previous experimental determinations. A detailed statistical comparison of the present and previous potentials is made with available experimental data, and critical conclusions are drawn as to the reliability of each set of data. It is concluded that the present ab initio potentials match the accuracy of the best model potentials and the most reliable experimental data.
longitudinal diffusion-coefficients, ion-rare-gas, interaction
potentials, potassium-ions, dissociation-energies, transversediffusion, ionization-energy, ar, mobilities, he
341-351
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Lozeille, Jérôme
7755daff-355b-4a72-ae23-d444151d8015
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
1 July 2004
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Lozeille, Jérôme
7755daff-355b-4a72-ae23-d444151d8015
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Viehland, Larry A., Lozeille, Jérôme, Soldán, Pavel, Lee, Edmond P.F. and Wright, Timothy G.
(2004)
Spectroscopy of K+ •Rg and transport coefficients of K+ in Rg (Rg=He-Rn).
Journal of Chemical Physics, 121 (1), .
(doi:10.1063/1.1735560).
Abstract
Ab initio calculations employing the coupled-cluster method, with single and double substitutions and accounting for triple excitations noniteratively [CCSD(T)], are used to obtain accurate potential energy curves for the K+.He, K+.Ne, K+.Ar, K+.Kr, K+.Xe, and K+.Rn cationic complexes. From these potentials, rovibrational energy levels and spectroscopic parameters are calculated. In addition, mobilities and diffusion coefficients for K+ cations moving through the six rare gases are calculated, under conditions that match previous experimental determinations. A detailed statistical comparison of the present and previous potentials is made with available experimental data, and critical conclusions are drawn as to the reliability of each set of data. It is concluded that the present ab initio potentials match the accuracy of the best model potentials and the most reliable experimental data.
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Published date: 1 July 2004
Keywords:
longitudinal diffusion-coefficients, ion-rare-gas, interaction
potentials, potassium-ions, dissociation-energies, transversediffusion, ionization-energy, ar, mobilities, he
Organisations:
Chemistry
Identifiers
Local EPrints ID: 20335
URI: http://eprints.soton.ac.uk/id/eprint/20335
ISSN: 0021-9606
PURE UUID: 3c43ef7b-bd30-40ca-8450-3ac7fed8d905
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Date deposited: 16 Feb 2006
Last modified: 15 Mar 2024 06:24
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Contributors
Author:
Larry A. Viehland
Author:
Jérôme Lozeille
Author:
Pavel Soldán
Author:
Edmond P.F. Lee
Author:
Timothy G. Wright
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