Interaction potential and transport properties of NeO+
Interaction potential and transport properties of NeO+
The results of both experimental and theoretical studies of the mobility of O+ in Ne are reported. Errors in the experiments have been carefully assessed, allowing the obtained data to serve as stringent tests of the ab initio potentials. These potentials were calculated using the RCCSD(T) method, employing basis sets of quintuple-zeta quality. Curves were calculated for the lowest 4Sigma? state [arising from O+(4S) interacting with Ne] and for the 2Pi state [arising from O+(2D) interacting with Ne]. Then, the effects of spin-orbit coupling were incorporated by using the Breit-Pauli operator. The resulting ground state (Omega=3/2) of NeO+ gives mobility values in good agreement with experiment at all field strengths. Values of spectroscopic quantities for the ground electronic state of NeO+ are also presented.
mobilities, spectroscopy, energy curves, argon, ion-molecule reactions, drift tube, ostar, o-2(2), coefficients, helium
084303-[6pp]
Danailov, Daniel M.
3c5acc46-2ce6-4d98-bddc-7fdd71caf3e5
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Johnsen, Rainer
910910c5-64e8-4c5d-8e49-a8f04235ba12
Wright, Timothy G.
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Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
28 August 2007
Danailov, Daniel M.
3c5acc46-2ce6-4d98-bddc-7fdd71caf3e5
Viehland, Larry A.
04727643-a876-49c0-a9ff-8468ceb0b7aa
Johnsen, Rainer
910910c5-64e8-4c5d-8e49-a8f04235ba12
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Danailov, Daniel M., Viehland, Larry A., Johnsen, Rainer, Wright, Timothy G. and Lee, Edmond P.F.
(2007)
Interaction potential and transport properties of NeO+.
Journal of Chemical Physics, 127 (8), .
(doi:10.1063/1.2762221).
Abstract
The results of both experimental and theoretical studies of the mobility of O+ in Ne are reported. Errors in the experiments have been carefully assessed, allowing the obtained data to serve as stringent tests of the ab initio potentials. These potentials were calculated using the RCCSD(T) method, employing basis sets of quintuple-zeta quality. Curves were calculated for the lowest 4Sigma? state [arising from O+(4S) interacting with Ne] and for the 2Pi state [arising from O+(2D) interacting with Ne]. Then, the effects of spin-orbit coupling were incorporated by using the Breit-Pauli operator. The resulting ground state (Omega=3/2) of NeO+ gives mobility values in good agreement with experiment at all field strengths. Values of spectroscopic quantities for the ground electronic state of NeO+ are also presented.
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Published date: 28 August 2007
Keywords:
mobilities, spectroscopy, energy curves, argon, ion-molecule reactions, drift tube, ostar, o-2(2), coefficients, helium
Organisations:
Chemistry
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Local EPrints ID: 54276
URI: http://eprints.soton.ac.uk/id/eprint/54276
ISSN: 0021-9606
PURE UUID: 95ba95a5-9c41-437a-9de5-e09c53dc2388
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Date deposited: 31 Jul 2008
Last modified: 15 Mar 2024 10:46
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Author:
Daniel M. Danailov
Author:
Larry A. Viehland
Author:
Rainer Johnsen
Author:
Timothy G. Wright
Author:
Edmond P.F. Lee
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