Skip to Main content Skip to Navigation
Journal articles

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

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 (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.
Document type :
Journal articles
Complete list of metadata
Contributor : Céline Léonard Connect in order to contact the contributor
Submitted on : Tuesday, February 19, 2013 - 3:29:15 PM
Last modification on : Wednesday, October 5, 2022 - 11:12:08 AM



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⟩



Record views