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Interaction potentials and transport properties of coinage metal cations in rare gases

Interaction potentials and transport properties of coinage metal cations in rare gases
Interaction potentials and transport properties of coinage metal cations in rare gases
High-level ab initio calculations are performed on the coinage metal cations (Cu+, Ag+, and Au+) interacting with each of the rare gases [Rg (Rg=He to Rn)]. The RCCSD(T) procedure is employed, with basis sets being of approximately quintuple- quality, but with the heavier species using relativistic effective core potentials. The interaction potentials are compared to experimental and theoretical data where they exist. In addition, transport coefficients for the mobility and diffusion of the cations in the rare gases are calculated. The latter have involved a rewriting of some of the programs used, and the required modifications are discussed. The mobility results indicate that, rather than being a rare occurrence, mobility minima may be common phenomena. Finally, a new estimate is put forward for the validity of zero-field mobilities in ion mobility spectrometry.
coefficients, curves, he, ab-initio, dot-rg, ions, complexes, rg rg=he-rn, spectroscopy, wide energy-range
0021-9606
Yousef, Ahlam
06c19da1-9cdf-4f7d-bc47-4e7405e3dbfb
Shrestha, Shradda
743fdf6b-0bee-4ce0-80e4-ab3208a07827
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Gray, Benjamin R.
528ac378-bb4f-4399-9885-36d3fadc45ef
Ayles, Victoria L.
61eda3d8-e1ad-4150-bbfa-5724ca7c4a4f
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Yousef, Ahlam
06c19da1-9cdf-4f7d-bc47-4e7405e3dbfb
Shrestha, Shradda
743fdf6b-0bee-4ce0-80e4-ab3208a07827
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Gray, Benjamin R.
528ac378-bb4f-4399-9885-36d3fadc45ef
Ayles, Victoria L.
61eda3d8-e1ad-4150-bbfa-5724ca7c4a4f
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Yousef, Ahlam, Shrestha, Shradda, Viehland, Larry A., Lee, Edmond P.F., Gray, Benjamin R., Ayles, Victoria L. and Wright, Timothy G. (2007) Interaction potentials and transport properties of coinage metal cations in rare gases. Journal of Chemical Physics, 127 (15). (doi:10.1063/1.2774977).

Record type: Article

Abstract

High-level ab initio calculations are performed on the coinage metal cations (Cu+, Ag+, and Au+) interacting with each of the rare gases [Rg (Rg=He to Rn)]. The RCCSD(T) procedure is employed, with basis sets being of approximately quintuple- quality, but with the heavier species using relativistic effective core potentials. The interaction potentials are compared to experimental and theoretical data where they exist. In addition, transport coefficients for the mobility and diffusion of the cations in the rare gases are calculated. The latter have involved a rewriting of some of the programs used, and the required modifications are discussed. The mobility results indicate that, rather than being a rare occurrence, mobility minima may be common phenomena. Finally, a new estimate is put forward for the validity of zero-field mobilities in ion mobility spectrometry.

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Published date: 16 October 2007
Keywords: coefficients, curves, he, ab-initio, dot-rg, ions, complexes, rg rg=he-rn, spectroscopy, wide energy-range
Organisations: Chemistry

Identifiers

Local EPrints ID: 54410
URI: http://eprints.soton.ac.uk/id/eprint/54410
ISSN: 0021-9606
PURE UUID: ed7dca16-583f-4ecb-8950-11e683d0b4b0

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Date deposited: 30 Jul 2008
Last modified: 15 Mar 2024 10:47

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Contributors

Author: Ahlam Yousef
Author: Shradda Shrestha
Author: Larry A. Viehland
Author: Edmond P.F. Lee
Author: Benjamin R. Gray
Author: Victoria L. Ayles
Author: Timothy G. Wright

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