{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,14]],"date-time":"2026-05-14T08:44:17Z","timestamp":1778748257622,"version":"3.51.4"},"reference-count":86,"publisher":"AIP Publishing","issue":"2","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2007,7,14]]},"abstract":"<jats:p>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\u0303A11, a\u0303B13, and B\u0303B11 states of SnCl2 have been computed and used to calculate anharmonic vibrational wave functions of these three electronic states. Franck-Condon factors between the X\u0303A11 state, and the a\u0303B13 and B\u0303B11 states of SnCl2, which include anharmonicity and Duschinsky rotation, were then computed, and used to simulate the a\u0303-X\u0303 and B\u0303-X\u0303 absorption and corresponding single-vibronic-level emission spectra of SnCl2 which are yet to be recorded. It is anticipated that these simulated spectra will assist spectroscopic identification of gaseous SnCl2 in the laboratory and\/or will be valuable in in situ monitoring of SnCl2 in the chemical vapor deposition of SnO2 thin 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.<\/jats:p>","DOI":"10.1063\/1.2749508","type":"journal-article","created":{"date-parts":[[2007,7,23]],"date-time":"2007-07-23T18:53:39Z","timestamp":1185216819000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":7,"title":["<i>Ab initio<\/i> calculations on SnCl2 and Franck-Condon factor simulations of its a\u0303-X\u0303 and B\u0303-X\u0303 absorption and single-vibronic-level emission spectra"],"prefix":"10.1063","volume":"127","author":[{"given":"Edmond P. 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