1MSME - Laboratoire de Modélisation et Simulation Multi Echelle (Université Paris-Est, 5 Bd Descartes, 77454 Marne-la-Vallée, Cedex 2
Université Paris-Est Créteil Val de Marne(UPEC) Faculté des Sciences et Technologie - Equipe de Biomécanique
61 avenue du général de Gaulle 94010 Créteil Cedex - France)
Abstract : 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 (epsilon =0.3043 for SiCN and epsilon =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.
https://hal-upec-upem.archives-ouvertes.fr/hal-00790174
Contributor : Celine Leonard
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Submitted on : Tuesday, February 19, 2013 - 3:29:15 PM
Last modification on : Wednesday, September 4, 2019 - 1:52:13 PM
V. Brites, Alexander Mitrushchenkov, Céline Léonard. Study of the X2Π State of the SiCN/SiNC Renner-Teller System. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (10), pp.104311. ⟨10.1063/1.4794050⟩. ⟨hal-00790174⟩
