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.
R. Tarroni (2011). Vibronic coupling in the A2Pi and B2Sigma+ electronic states of the NCS radical. THE JOURNAL OF CHEMICAL PHYSICS, 135, 164310-1-164310-8 [10.1063/1.3655816].
Vibronic coupling in the A2Pi and B2Sigma+ electronic states of the NCS radical
TARRONI, RICCARDO
2011
Abstract
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.File in questo prodotto:
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