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An ab initio study on the ground and low-lying doublet electronic states of SbO2

An ab initio study on the ground and low-lying doublet electronic states of SbO2
An ab initio study on the ground and low-lying doublet electronic states of SbO2
Geometry optimization and harmonic vibrational frequency calculations have been carried out on the low-lying doublet electronic states of antimony dioxide (SbO2) employing a variety of ab initio methods, including the complete active space self-consistent field/multireference configuration interaction and the RCCSD(T) methods. Both large and small core relativistic effective core potentials were used for Sb in these calculations, together with valence basis sets of up to aug-cc-pV5Z quality. Contributions from outer core correlation and off-diagonal spin-orbit interaction to relative electronic energies have been calculated. The ground electronic state of SbO2 is determined to be the X (2)A(1) state, as is the case for dioxides of other lighter group 15 p-block (or group VA) elements. However, the A B-2(2) and B (2)A(2) states are estimated to be only 4.1 and 10.7 kcal/mole above the X (2)A(1) state, respectively, at the complete basis set limit. Reliable vertical excitation energies from the X (2)A(1) state to low-lying excited states of SbO2 have been computed with a view to assist future spectral assignments of the absorption and/or laser-induced fluorescence spectra of SbO2, when they become available.
effective core potentials, jet-cooled no2, basis-sets, oxide clusters, gas-phase, spectroscopic properties, microwave spectroscopy, conical intersection, antimony, spectrum
0021-9606
1-12
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Chau, Foo-Tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Chow, Wan-Ki
64850617-fabf-442b-ab44-667bd4d5aa2e
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Chau, Foo-Tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Chow, Wan-Ki
64850617-fabf-442b-ab44-667bd4d5aa2e
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33

Lee, Edmond P.F., Dyke, John M., Chau, Foo-Tim, Chow, Wan-Ki and Mok, Daniel K.W. (2006) An ab initio study on the ground and low-lying doublet electronic states of SbO2. The Journal of Chemical Physics, 125 (6), 1-12. (doi:10.1063/1.2335445).

Record type: Article

Abstract

Geometry optimization and harmonic vibrational frequency calculations have been carried out on the low-lying doublet electronic states of antimony dioxide (SbO2) employing a variety of ab initio methods, including the complete active space self-consistent field/multireference configuration interaction and the RCCSD(T) methods. Both large and small core relativistic effective core potentials were used for Sb in these calculations, together with valence basis sets of up to aug-cc-pV5Z quality. Contributions from outer core correlation and off-diagonal spin-orbit interaction to relative electronic energies have been calculated. The ground electronic state of SbO2 is determined to be the X (2)A(1) state, as is the case for dioxides of other lighter group 15 p-block (or group VA) elements. However, the A B-2(2) and B (2)A(2) states are estimated to be only 4.1 and 10.7 kcal/mole above the X (2)A(1) state, respectively, at the complete basis set limit. Reliable vertical excitation energies from the X (2)A(1) state to low-lying excited states of SbO2 have been computed with a view to assist future spectral assignments of the absorption and/or laser-induced fluorescence spectra of SbO2, when they become available.

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Published date: 2006
Keywords: effective core potentials, jet-cooled no2, basis-sets, oxide clusters, gas-phase, spectroscopic properties, microwave spectroscopy, conical intersection, antimony, spectrum
Organisations: Chemistry

Identifiers

Local EPrints ID: 44479
URI: http://eprints.soton.ac.uk/id/eprint/44479
ISSN: 0021-9606
PURE UUID: 16d2d17e-0c4d-483d-af65-ac9a52b10293
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

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Date deposited: 02 Mar 2007
Last modified: 20 Jul 2019 01:27

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