Ab initio study of low-lying electronic states of SnCl2+
Ab initio study of low-lying electronic states of SnCl2+
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.
vibrational frequencies, spectra, ionization-potentials, pseudopotentials, basis-sets, halides, triplet energy separations, tin, gas-phase, resolution photoelectron-spectroscopy
13193-13199
Lee, E.P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, J.M.
46393b45-6694-46f3-af20-d7369d26199f
Chow, W.K.
645c4f9d-1fc6-48b1-bd0f-4d826c5f363f
Mok, D.K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Chau, F.T.
2dfdd3c2-3c2e-4cd9-8237-8a1a556eb550
2007
Lee, E.P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, J.M.
46393b45-6694-46f3-af20-d7369d26199f
Chow, W.K.
645c4f9d-1fc6-48b1-bd0f-4d826c5f363f
Mok, D.K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Chau, F.T.
2dfdd3c2-3c2e-4cd9-8237-8a1a556eb550
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), .
(doi:10.1021/jp073983w).
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
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Date deposited: 31 Jul 2008
Last modified: 16 Mar 2024 02:36
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Contributors
Author:
E.P.F. Lee
Author:
W.K. Chow
Author:
D.K.W. Mok
Author:
F.T. Chau
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