The University of Southampton
University of Southampton Institutional Repository

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.

This record has no associated files available for download.

More information

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

Catalogue record

Date deposited: 06 Aug 2008
Last modified: 16 Mar 2024 02:36

Export record

Altmetrics

Contributors

Author: Edmond P.F. Lee
Author: John M. Dyke ORCID iD
Author: Daniel K.W. Mok
Author: Wan-ki Chow
Author: Foo-tim Chau

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×