Study of the X<sup>2</sup>Π State of the SiCN/SiNC Renner-Teller System - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2013

Study of the X2Π State of the SiCN/SiNC Renner-Teller System

Résumé

The potential energy surfaces of both components of the X2Π electronic ground state of the double Renner-Teller SiCN/SiNC system are calculated at RCCSD(T)-F12 level of theory. The SiNC minimum is found to lie at 628 cm-1 above the SiCN one. The isomerization transition state is found at 7583 cm-1 on the 2A' surface and at 7936 cm-1 on the 2A'' surface. The cyclic local minimum on surface 2A' is also reproduced by our potential energy surface and is located at 3901 cm-1. The calculated potentials are used to simulate ro-vibrational spectroscopy employing the recently developed EVEREST variational code. It is shown that Renner-Teller interaction (ε =0.3043 for SiCN and ε =0.3874 for SiNC) and spin-orbit coupling are both very important for a correct description of the spectroscopy of this system. Comparison with available experimental measurement is reported.
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Dates et versions

hal-00790174 , version 1 (19-02-2013)

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V. Brites, Alexander Mitrushchenkov, Céline Léonard. Study of the X2Π State of the SiCN/SiNC Renner-Teller System. The Journal of Chemical Physics, 2013, 138 (10), pp.104311. ⟨10.1063/1.4794050⟩. ⟨hal-00790174⟩
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