Ab initio calculations on low-lying electronic states of SnCl2- and Franck-Condon simulation of its photodetachment spectrum

Lee, Edmond P.F., Dyke, John M., Mok, Daniel K.W., Chow, Wan-ki and Chau, Foo-tim (2008) Ab initio calculations on low-lying electronic states of SnCl2- and Franck-Condon simulation of its photodetachment spectrum. Physical Chemistry Chemical Physics, 10 (6), 834-843. (doi:10.1039/b715595f).

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 SnCl2- is determined to be the 2B1 state, with the Ã2B2 and ã4-g state, calculated to be ca. 1.50 and 2.72 eV higher in energy respectively. The electron affinities of the 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 (1A1) + e SnCl2- (2B1) and SnCl2 (ã3B1) + e SnCl2- (2B1) photodetachment bands have been simulated with computed Franck–Condon factors, which include an allowance for anharmonicity and Duschinsky rotation.

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Contributors

Author: John M. Dyke

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