NDLI: Ab initio calculations on low-lying electronic states of SnCl(2)- and Franck-Condon simulation of its photodetachment spectrum.

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Ab initio calculations on low-lying electronic states of SnCl(2)- and Franck-Condon simulation of its photodetachment spectrum.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Lee, Edmond P. F. Dyke, John M. Mok, Daniel K. W. Chow, Wan-ki Chau, Foo-tim
Description	Country affiliation: Hong Kong Author Affiliation: Lee EP ( Department of Building Services Engineering, Hong Kong Polytechnic University, Hung Hom, Hong Kong. epl@soton.ac.uk)
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 (SnCl(2)(-)) 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 X(2)B(1) state, with the A(2)B(2) and ã(4)Sigma state, calculated to be ca. 1.50 and 2.72 eV higher in energy respectively. The electron affinities of the X(1)A(1) and ã(3)B(1) states of SnCl(2) 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 SnCl(2) (X(1)A(1)) + e <-- SnCl(2)(-) (X(2)B(1)) and SnCl(2) (ã(3)B(1)) + e <-- SnCl(2)(-) (X(2)B(1)) photodetachment bands have been simulated with computed Franck-Condon factors, which include an allowance for anharmonicity and Duschinsky rotation.
File Format	HTM / HTML
ISSN	14639076
Issue Number	6
Volume Number	10
e-ISSN	14639084
Journal	Physical Chemistry Chemical Physics
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2008-02-14
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Discipline Physics Discipline Biophysics Discipline Chemistry Computer Simulation Models, Chemical Quantum Theory Tin Compounds Chemistry Electrons Photochemistry Sensitivity And Specificity Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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