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The electronic spectrum of the SiC radical: A theoretical study

2007; Elsevier BV; Volume: 244; Issue: 1 Linguagem: Inglês

10.1016/j.jms.2007.05.007

1096-083X

Anup Pramanik, Kalyan Kumar Das,

Advanced Chemical Physics Studies

Electronic structure and spectroscopic properties of the low-lying electronic states of the SiC radical have been determined from the ab initio based configuration interaction calculations. Potential energy curves of 32 Λ–S states of singlet, triplet, and quintet spin multiplicities have been constructed. Spectroscopic constants (re, Te, and ωe) of 23 states within 6 eV are reported and compared with the existing data. The dipole moments (μe) of most of these states at their respective equilibrium bond lengths have been computed. Effects of the spin–orbit coupling on the spectroscopic properties of SiC have been studied. The E3Π state is found to be an important one which has not been studied before. A transition of the type E3Π–X3Π is predicted to take place in the range 25 000–26 000 cm−1. The partial radiative lifetimes for several electric dipole allowed transitions such as A3Σ+–X3Π, B3Σ+–X3Π, C3Π–X3Π, D3Δ-X3Π, E3Π–X3Π etc. have been reported.