Ab initio ro-vibronic spectroscopy of SiCCl (X̃<sup>2</sup>Π) - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2014

Ab initio ro-vibronic spectroscopy of SiCCl (X̃2Π)

Résumé

The full dimensional potential energy surfaces of the 2A′ and 2A′′ electronic components of X̃2ΠiSiCCl 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.
Fichier non déposé

Dates et versions

hal-01064533 , version 1 (16-09-2014)

Identifiants

Citer

V. Brites, Alexander Mitrushchenkov, K. A. Peterson, Céline Léonard. Ab initio ro-vibronic spectroscopy of SiCCl (X̃2Π). Journal of Chemical Physics, 2014, 141, pp.034305. ⟨10.1063/1.4889933⟩. ⟨hal-01064533⟩
138 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More