title: Study of the X̃2Π state of the SiCN/SiNC Renner-Teller system.
abstract: The potential energy surfaces of both components of the X̃(2)Π electronic ground state of the double Renner-Teller SiCN/SiNC system are calculated using explicitly correlated coupled cluster approach. 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 (2)A' surface and at 7936 cm(-1) on the (2)A(") surface. The cyclic local minimum on surface (2)A' is also reproduced by our potential energy surface and is located at 3901 cm(-1). The calculated potentials are used to simulate rovibrational 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.
authors.affiliation: Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France.
authors.forename: Vincent
authors.initials: V
authors.lastname: Brites
authors.forename: Alexander O
authors.initials: AO
authors.lastname: Mitrushchenkov
authors.forename: Céline
authors.initials: C
authors.lastname: Léonard