Spectroscopy of Na+·Rg and transport coefficients of Na+ in Rg (Rg=He-Rn)
Spectroscopy of Na+·Rg and transport coefficients of Na+ in Rg (Rg=He-Rn)
High-level ab initio calculations are used to obtain accurate potential energy curves for Na+·Kr, Na+·Xe, and Na+·Rn. These data are used to calculate spectroscopic parameters for these three species, and the data for the whole Na+·Rg series (Rg=He-Rn) are compared. Potentials for the whole series are then used to calculate both mobilities and diffusion coefficients for Na+ moving through a bath of each of the six rare gases, under conditions that match previous experimental determinations. Different available potentials and experimental data are then statistically compared. It is concluded that the present potentials are very accurate. The potential and other data for Na+·Rn appear to be the first such reported.
ion-rare-gas, longitudinal diffusion-coefficients, no+ cationic complexes, closed-shell atoms, interaction potentials, = he, intermolecular forces, interaction energies, metal-ion, ar
3729-3736
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
15 August 2003
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.
(2003)
Spectroscopy of Na+·Rg and transport coefficients of Na+ in Rg (Rg=He-Rn).
Journal of Chemical Physics, 119 (7), .
(doi:10.1063/1.1591171).
Abstract
High-level ab initio calculations are used to obtain accurate potential energy curves for Na+·Kr, Na+·Xe, and Na+·Rn. These data are used to calculate spectroscopic parameters for these three species, and the data for the whole Na+·Rg series (Rg=He-Rn) are compared. Potentials for the whole series are then used to calculate both mobilities and diffusion coefficients for Na+ moving through a bath of each of the six rare gases, under conditions that match previous experimental determinations. Different available potentials and experimental data are then statistically compared. It is concluded that the present potentials are very accurate. The potential and other data for Na+·Rn appear to be the first such reported.
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Published date: 15 August 2003
Keywords:
ion-rare-gas, longitudinal diffusion-coefficients, no+ cationic complexes, closed-shell atoms, interaction potentials, = he, intermolecular forces, interaction energies, metal-ion, ar
Organisations:
Chemistry
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Local EPrints ID: 20098
URI: http://eprints.soton.ac.uk/id/eprint/20098
ISSN: 0021-9606
PURE UUID: 01a9e5f8-e0f2-4c43-bc23-a6d73ff19ede
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Date deposited: 23 Feb 2006
Last modified: 15 Mar 2024 06:22
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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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