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Ab initio calculations on low-lying electronic states of SnCl2- and Franck-Condon simulation of its photodetachment spectrum

Ab initio calculations on low-lying electronic states of SnCl2- and Franck-Condon simulation of its photodetachment spectrum
Ab initio calculations on low-lying electronic states of SnCl2- and Franck-Condon simulation of its photodetachment spectrum
Geometry optimization and harmonic vibrational frequency calculations have been carried out on low-lying doublet and quartet electronic states of stannous (tin(II)) dichloride anion (SnCl2-) employing the CASSCF and RCCSD(T) methods. The small-core fully-relativistic effective core potential, ECP28MDF, was used for Sn in these calculations, together with valence basis sets of up to augmented correlation-consistent polarized-valence quintuple-zeta (aug-cc-pV5Z) quality. The ground electronic state of SnCl2- is determined to be the 2B1 state, with the Ã2B2 and ã4-g state, calculated to be ca. 1.50 and 2.72 eV higher in energy respectively. The electron affinities of the 1A1 and ã3B1 states of SnCl2 have been computed to be 1.568 ± 0.007 and 4.458 ± 0.002 eV respectively, including contributions of core correlation and extrapolation to the complete basis set limit. The SnCl2 (1A1) + e SnCl2- (2B1) and SnCl2 (ã3B1) + e SnCl2- (2B1) photodetachment bands have been simulated with computed Franck–Condon factors, which include an allowance for anharmonicity and Duschinsky rotation.
1463-9076
834-843
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Chow, Wan-ki
64850617-fabf-442b-ab44-667bd4d5aa2e
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Chow, Wan-ki
64850617-fabf-442b-ab44-667bd4d5aa2e
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e

Lee, Edmond P.F., Dyke, John M., Mok, Daniel K.W., Chow, Wan-ki and Chau, Foo-tim (2008) Ab initio calculations on low-lying electronic states of SnCl2- and Franck-Condon simulation of its photodetachment spectrum. Physical Chemistry Chemical Physics, 10 (6), 834-843. (doi:10.1039/b715595f).

Record type: Article

Abstract

Geometry optimization and harmonic vibrational frequency calculations have been carried out on low-lying doublet and quartet electronic states of stannous (tin(II)) dichloride anion (SnCl2-) employing the CASSCF and RCCSD(T) methods. The small-core fully-relativistic effective core potential, ECP28MDF, was used for Sn in these calculations, together with valence basis sets of up to augmented correlation-consistent polarized-valence quintuple-zeta (aug-cc-pV5Z) quality. The ground electronic state of SnCl2- is determined to be the 2B1 state, with the Ã2B2 and ã4-g state, calculated to be ca. 1.50 and 2.72 eV higher in energy respectively. The electron affinities of the 1A1 and ã3B1 states of SnCl2 have been computed to be 1.568 ± 0.007 and 4.458 ± 0.002 eV respectively, including contributions of core correlation and extrapolation to the complete basis set limit. The SnCl2 (1A1) + e SnCl2- (2B1) and SnCl2 (ã3B1) + e SnCl2- (2B1) photodetachment bands have been simulated with computed Franck–Condon factors, which include an allowance for anharmonicity and Duschinsky rotation.

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Published date: 2008

Identifiers

Local EPrints ID: 54471
URI: http://eprints.soton.ac.uk/id/eprint/54471
ISSN: 1463-9076
PURE UUID: a9c63d68-2f8c-460e-830e-37137cc58cb0
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

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Date deposited: 06 Aug 2008
Last modified: 20 Jul 2019 01:27

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