The University of Southampton
University of Southampton Institutional Repository

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


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.

Full text not available from this repository.

More information

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


Local EPrints ID: 54330
ISSN: 1089-5639
PURE UUID: 0f8c5c16-93f3-4cd7-b626-64a5935d4a14
ORCID for J.M. Dyke: ORCID iD

Catalogue record

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

Export record



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

University divisions

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 supports OAI 2.0 with a base URL of

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.