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Spectroscopy of Li+·Rg and Li+–Rg transport coefficients (Rg = He–Rn)

Spectroscopy of Li+·Rg and Li+–Rg transport coefficients (Rg = He–Rn)
Spectroscopy of Li+·Rg and Li+–Rg transport coefficients (Rg = He–Rn)
High-quality [CCSD(T), large basis sets] ab initio potential energy curves are calculated for the series of Li+·Rg species. These curves are employed to calculate spectroscopic parameters for these species, and are used to calculate transport properties for Li+ moving through a bath of the relevant inert gas. The transport results obtained are statistically compared to previous ones. The present potentials appear to be the best available for Li+·Ar, Li+·Kr and Li+·Xe and they rival the best ones for Li+·He and Li+·Ne. In the case of the Li+·Rn system, these are the first reported results.
no+ cationic complexes, lithium ions, interaction potentials, longitudinal diffusion, interaction energies, x1-sigma state, helium, gas, ne, argon
1463-9076
3601-3610
Lozeille, Jérôme
7755daff-355b-4a72-ae23-d444151d8015
Winata, Ervina
c913d2bd-810a-4f25-b0f6-7baaf3a27e4f
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lozeille, Jérôme
7755daff-355b-4a72-ae23-d444151d8015
Winata, Ervina
c913d2bd-810a-4f25-b0f6-7baaf3a27e4f
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Lozeille, Jérôme, Winata, Ervina, Soldán, Pavel, Lee, Edmond P.F., Viehland, Larry A. and Wright, Timothy G. (2002) Spectroscopy of Li+·Rg and Li+–Rg transport coefficients (Rg = He–Rn). Physical Chemistry Chemical Physics, 4 (15), 3601-3610. (doi:10.1039/b111675d).

Record type: Article

Abstract

High-quality [CCSD(T), large basis sets] ab initio potential energy curves are calculated for the series of Li+·Rg species. These curves are employed to calculate spectroscopic parameters for these species, and are used to calculate transport properties for Li+ moving through a bath of the relevant inert gas. The transport results obtained are statistically compared to previous ones. The present potentials appear to be the best available for Li+·Ar, Li+·Kr and Li+·Xe and they rival the best ones for Li+·He and Li+·Ne. In the case of the Li+·Rn system, these are the first reported results.

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More information

Published date: 2002
Keywords: no+ cationic complexes, lithium ions, interaction potentials, longitudinal diffusion, interaction energies, x1-sigma state, helium, gas, ne, argon

Identifiers

Local EPrints ID: 19810
URI: http://eprints.soton.ac.uk/id/eprint/19810
ISSN: 1463-9076
PURE UUID: aad6ad71-a6b3-4c19-8543-9b4a6192c6ac

Catalogue record

Date deposited: 21 Feb 2006
Last modified: 07 Jan 2022 22:11

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Contributors

Author: Jérôme Lozeille
Author: Ervina Winata
Author: Pavel Soldán
Author: Edmond P.F. Lee
Author: Larry A. Viehland
Author: Timothy G. Wright

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