Simulation of of the Ã<sup>2</sup>Σ+–X̃<sup>2</sup>Π absorption and emission spectra of the SiCCl radical - Theoretical chemistry Accéder directement au contenu
Article Dans Une Revue Molecular Physics Année : 2015

Simulation of of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radical

Résumé

The potential energy surface of the Ã2Σ+ state and the X̃2Π−Ã2Σ+ transition dipole moments of the SiCCl radical have been calculated ab initio using multireference configuration interaction approaches. The rovibrational states of the Ã2Σ+ state have been computed with the EVEREST code and, together with the previously calculated rovibronic states of the X̃2Π electronic ground state, have been used to produce absorption and emission spectra. The simulated emission spectra compare very well with the experimental laser-induced fluorescence spectra. The assignment of the rovibronic energies of the Renner–Teller X̃2Π electronic ground state has been completed.
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Dates et versions

hal-01178828 , version 1 (21-07-2015)

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Alexander Mitrushchenkov, V. Brites, Céline Léonard. Simulation of of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radical. Molecular Physics, 2015, 113 (13-14), pp.1695-1703. ⟨10.1080/00268976.2015.1005707⟩. ⟨hal-01178828⟩
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