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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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.
|Digital Object Identifier (DOI):||doi:10.1021/jp073983w|
|Keywords:||vibrational frequencies, spectra, ionization-potentials, pseudopotentials, basis-sets, halides, , triplet energy separations, tin, , gas-phase,resolution photoelectron-spectroscopy|
Q Science > QD Chemistry
|Divisions :||University Structure - Pre August 2011 > School of Chemistry
|Accepted Date and Publication Date:||
|Date Deposited:||31 Jul 2008|
|Last Modified:||31 Mar 2016 12:33|
|RDF:||RDF+N-Triples, RDF+N3, RDF+XML, Browse.|
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