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Ab initio study of low-lying electronic states of SnCl2+

Lee, E.P.F., Dyke, J.M., Chow, W.K., Mok, D.K.W. and Chau, F.T. (2007) Ab initio study of low-lying electronic states of SnCl2+ Journal of Physical Chemistry A, 111, (50), pp. 13193-13199. (doi:10.1021/jp073983w).

Record type: Article

Abstract

Complete active space self-consistent field (CASSCF), multireference configuration interaction (MRCI), and restricted-spin coupled-cluster singles-doubles with perturbative triples [RCCSD(T)] calculations have been carried out on low-lying doublet and quartet states of SnCl2+, employing basis sets of up to aug-cc-pV5Z quality. Effects of core correlation and off-diagonal spin-orbit interaction on computed vertical ionization energies were investigated. The best theoretical estimate of the adiabatic ionization energy (including zero-point vibrational energy correction) to the 2A1 state of SnCl2+ is 10.093 ± 0.010 eV. The first photoelectron band of SnCl2 has also been simulated by employing RCCSD(T)/ aug-cc-pV5Z potential energy functions and including Duschinsky rotation and anharmonicity.

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Published date: 2007
Keywords: vibrational frequencies, spectra, ionization-potentials, pseudopotentials, basis-sets, halides, triplet energy separations, tin, gas-phase, resolution photoelectron-spectroscopy

Identifiers

Local EPrints ID: 54330
URI: http://eprints.soton.ac.uk/id/eprint/54330
ISSN: 1089-5639
PURE UUID: 0f8c5c16-93f3-4cd7-b626-64a5935d4a14
ORCID for J.M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 31 Jul 2008
Last modified: 17 Jul 2017 14:35

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Contributors

Author: E.P.F. Lee
Author: J.M. Dyke ORCID iD
Author: W.K. Chow
Author: D.K.W. Mok
Author: F.T. Chau

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