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• W1999166657 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." @default.
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• W1999166657 date "2013-03-11" @default.
• W1999166657 modified "2023-10-17" @default.
• W1999166657 title "Study of the $tilde{rm X}^2Pi$X̃2Π state of the SiCN/SiNC Renner-Teller system" @default.
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• W1999166657 doi "https://doi.org/10.1063/1.4794050" @default.
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