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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Description/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.
| Item Type: | Article |
|---|---|
| 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 |
| Item ID: | 54330 |
| Date Deposited: | 31 Jul 2008 |
| Last Modified: | 25 Apr 2013 16:53 |
| Contributors: | Lee, E.P.F. (Author) Dyke, J.M. (Author) Chow, W.K. (Author) Mok, D.K.W. (Author) Chau, F.T. (Author) |
| Date: | 2007 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/54330 |
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