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), 13193-13199. (doi:10.1021/jp073983w).


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Original Publication URL: http://dx.doi.org/10.1021/jp073983w


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.

Item Type: Article
Digital Object Identifier (DOI): doi:10.1021/jp073983w
ISSNs: 1089-5639 (print)
Related URLs:
Keywords: vibrational frequencies, spectra, ionization-potentials, pseudopotentials, basis-sets, halides, , triplet energy separations, tin, , gas-phase,resolution photoelectron-spectroscopy
Subjects: Q Science
Q Science > QD Chemistry
Divisions : University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 54330
Accepted Date and Publication Date:
Date Deposited: 31 Jul 2008
Last Modified: 31 Mar 2016 12:33
URI: http://eprints.soton.ac.uk/id/eprint/54330

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