Vibronic coupling in the A2Pi and B2Sigma+ electronic states of the NCS radical

The spin-rovibronic energy levels of the A2Pi and B2Sigma+ electronic states of thiocyanate radical have been calculated variationally, using high-level ab initio coupled diabatic potential energy surfaces. Computations up to J = 7/2 have been performed, obtaining all levels with K ≤ 3, for energies up to 2000 cm−1 above the A(000)2Pi3/2 level. The available experimental data have been critically reviewed in the light of the theoretical findings.