Ab initio ro-vibronic spectroscopy of SiCCl ( X 2Pi)

Abstract : The full dimensional potential energy surfaces of the 2A′ and 2A′′ electronic components of X 2PiSiCCl have been computed using explicitly correlated coupled cluster method, UCCSD(T)-F12b, combined with a composite approach taking into account basis set limit, core-valence correlation, scalar relativity, and higher order excitations. The spin-orbit and dipole moment surfaces have also been computed ab initio. The ro-vibronic energy levels and absorption spectrum at 5 K have been determined from variational calculations. The influence of each correction on the fundamental frequencies is discussed. An assignment is proposed for bands observed in the LIF experiment of Smith et al. [J. Chem. Phys. 117, 6446 (2002).]. The overall agreement between the experimental and calculated ro-vibronic lev- els is better than 7 cm−1 which is comparable with the 10-20 cm−1 resolution of the emission spectrum.
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Submitted on : Tuesday, September 16, 2014 - 3:16:37 PM
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V. Brites, Alexander Mitrushchenkov, K. Peterson, Céline Léonard. Ab initio ro-vibronic spectroscopy of SiCCl ( X 2Pi). Journal of Chemical Physics, American Institute of Physics, 2014, 141 (--), pp.034305. ⟨10.1063/1.4889933⟩. ⟨hal-01064533⟩



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