Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/31672
Title: Ab initio calculations on low-lying electronic states of SnCl 2- and Franck-Condon simulation of its photodetachment spectrum
Authors: Lee, EPF
Dyke, JM
Mok, DKW 
Chow, WK 
Chau, FT
Issue Date: 2008
Publisher: Royal Society of Chemistry
Source: Physical chemistry chemical physics, 2008, v. 10, no. 6, p. 834-843 How to cite?
Journal: Physical chemistry chemical physics 
Abstract: Geometry optimization and harmonic vibrational frequency calculations have been carried out on low-lying doublet and quartet electronic states of stannous (tin(ii)) dichloride anion (SnCl2-) employing the CASSCF and RCCSD(T) methods. The small-core fully-relativistic effective core potential, ECP28MDF, was used for Sn in these calculations, together with valence basis sets of up to augmented correlation-consistent polarized-valence quintuple-zeta (aug-cc-pV5Z) quality. The ground electronic state of SnCl 2- is determined to be the X̃2B 1 state, with the Ã2B2 and ã4Σ-g state, calculated to be ca. 1.50 and 2.72 eV higher in energy respectively. The electron affinities of the X̃ 1A1 and ã3B1 states of SnCl2 have been computed to be 1.568 ± 0.007 and 4.458 ± 0.002 eV respectively, including contributions of core correlation and extrapolation to the complete basis set limit. The SnCl2 (X̃1A1) + e ← SnCl2- (X̃2B1) and SnCl2 (ã 3B1) + e ← SnCl2- (X̃2B1) photodetachment bands have been simulated with computed Franck-Condon factors, which include an allowance for anharmonicity and Duschinsky rotation.
URI: http://hdl.handle.net/10397/31672
ISSN: 1463-9076
EISSN: 1463-9084
DOI: 10.1039/b715595f
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