Ab initio ro-vibronic spectroscopy of SiCCl ( X 2Pi)
| Autor: | Vincent Brites, Alexander O. Mitrushchenkov, Céline Léonard, Kirk A. Peterson |
|---|---|
| Přispěvatelé: | Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Washington State University (WSU), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
010304 chemical physics
Chemistry Ab initio General Physics and Astronomy 010402 general chemistry 01 natural sciences Potential energy 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Dipole Coupled cluster Ab initio quantum chemistry methods 0103 physical sciences Vibronic spectroscopy Emission spectrum Physical and Theoretical Chemistry Atomic physics Spectroscopy |
| Zdroj: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2014, 141 (--), pp.034305. ⟨10.1063/1.4889933⟩ Journal of Chemical Physics, 2014, 141, pp.034305. ⟨10.1063/1.4889933⟩ Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.034305. ⟨10.1063/1.4889933⟩ |
| ISSN: | 0021-9606 1089-7690 |
| DOI: | 10.1063/1.4889933⟩ |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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