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An ab initio study of RbO, CsO and FrO (X²? ; A²?) and their cations (X³?? ; A³?)

An ab initio study of RbO, CsO and FrO (X²? ; A²?) and their cations (X³?? ; A³?)
An ab initio study of RbO, CsO and FrO (X²? ; A²?) and their cations (X³?? ; A³?)
High-level [RCCSD(T)] ab initio calculations are employed to generate sets of data from which spectroscopic constants for the title species could be derived. For O, the standard aug-cc-pV5Z (no h) basis set was employed, while for the metal atoms an effective core potential combined with a large, flexible valence basis set was used. Calculated ionization energies for the metal atoms, and the calculated electron affinity of O suggest that both types of basis set are performing well. The calculated constants are, in general, in good agreement with previous experimental and theoretical studies, where available. A simple ionic model is employed to obtain ionization energies, and the resulting values are compared to those calculated at the RCCSD(T) level, as well as previous experimental values. Finally, dissociation energies of the title species are also calculated.
microwave-spectrum, photoelectron-spectroscopy, ground-states, alkali, nao, photoionization, explanation, potentials, molecules, chemistry
1463-9076
4863-4869
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Lozeille, Jérôme
7755daff-355b-4a72-ae23-d444151d8015
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Daire, Sophia E.
e649ec90-63b5-4ff9-8f0c-3d765acfcb7b
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Lozeille, Jérôme
7755daff-355b-4a72-ae23-d444151d8015
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Daire, Sophia E.
e649ec90-63b5-4ff9-8f0c-3d765acfcb7b
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Lee, Edmond P. F., Lozeille, Jérôme, Soldán, Pavel, Daire, Sophia E., Dyke, John M. and Wright, Timothy G. (2001) An ab initio study of RbO, CsO and FrO (X²? ; A²?) and their cations (X³?? ; A³?). Physical Chemistry Chemical Physics, 3 (22), 4863-4869. (doi:10.1039/b104835j).

Record type: Article

Abstract

High-level [RCCSD(T)] ab initio calculations are employed to generate sets of data from which spectroscopic constants for the title species could be derived. For O, the standard aug-cc-pV5Z (no h) basis set was employed, while for the metal atoms an effective core potential combined with a large, flexible valence basis set was used. Calculated ionization energies for the metal atoms, and the calculated electron affinity of O suggest that both types of basis set are performing well. The calculated constants are, in general, in good agreement with previous experimental and theoretical studies, where available. A simple ionic model is employed to obtain ionization energies, and the resulting values are compared to those calculated at the RCCSD(T) level, as well as previous experimental values. Finally, dissociation energies of the title species are also calculated.

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More information

Published date: 2001
Keywords: microwave-spectrum, photoelectron-spectroscopy, ground-states, alkali, nao, photoionization, explanation, potentials, molecules, chemistry

Identifiers

Local EPrints ID: 19540
URI: http://eprints.soton.ac.uk/id/eprint/19540
ISSN: 1463-9076
PURE UUID: ea5633ac-d933-4d1d-bd09-27e9e76ce6c8
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 15 Feb 2006
Last modified: 20 Aug 2019 00:40

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