Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5049
Title: Ab initio calculations on SnCl₂and Franck-Condon factor simulations of its ã-X˜ and B˜-X˜ absorption and single-vibronic-level emission spectra
Authors: Lee, EPF
Dyke, JM
Mok, DKW 
Chow, WK 
Chau, FT
Keywords: Tin compounds
Franck-Condon factors
Vibrational states
Triplet state
Configuration interactions
Potential energy functions
Vibronic states
Ab initio calculations
Perturbation theory
Electron correlations
SCF calculations
Spin-orbit interactions
Luminescence
Semiconductor thin films
Chemical vapour deposition
Issue Date: 14-Jul-2007
Publisher: American Institute of Physics
Source: Journal of chemical physics, 14 July 2007, v. 127, no. 2, 024308, p. 1-15 How to cite?
Journal: Journal of chemical physics 
Abstract: Minimum-energy geometries, harmonic vibrational frequencies, and relative electronic energies of some low-lying singlet and triplet electronic states of stannous dichloride, SnCl₂, have been computed employing the complete-active-space self-consistent-field/multireference configuration interaction (CASSCF/MRCI) and/or restricted-spin coupled-cluster single-double plus perturbative triple excitations [RCCSD(T)] methods. The small core 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. Effects of outer core electron correlation on computed geometrical parameters have been investigated, and contributions of off-diagonal spin-orbit interaction to relative electronic energies have been calculated. In addition, RCCSD(T) or CASSCF/MRCI potential energy functions of the X˜¹A₁, ã³B₁, and B˜¹B₁ states of SnCl₂have been computed and used to calculate anharmonic vibrational wave functions of these three electronic states. Franck-Condon factors between the X˜¹A₁ state, and the ã³B₁and B˜ ¹B₁ states of SnCl₂, which include anharmonicity and Duschinsky rotation, were then computed, and used to simulate the ã-X˜ and B˜-X˜ absorption and corresponding single-vibronic-level emission spectra of SnCl₂which are yet to be recorded. It is anticipated that these simulated spectra will assist spectroscopic identification of gaseous SnCl₂in the laboratory and/or will be valuable in in situ monitoring of SnCl₂in the chemical vapor deposition of SnO₂thin films in the semiconductor gas sensor industry by laser induced fluorescence and/or ultraviolet absorption spectroscopy, when a chloride-containing tin compound, such as tin dichloride or dimethyldichlorotin, is used as the tin precursor.
URI: http://hdl.handle.net/10397/5049
ISSN: 1089-7690 (online)
0021-9606 (print)
DOI: 10.1063/1.2749508
Rights: © 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in E. P. F. Lee et al., J. Chem. Phys. 127, 024308 (2007) and may be found at http://link.aip.org/link/?jcp/127/024308.
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