Abstract
Based on ab initio electronic structure calculations, the three-dimensional potential energy functions for the X 2Π g Renner—Teller system of CS + 2 have been generated and used in variational beyond Born—Oppenheimer calculations of the rovibronic energy levels. All vibronic levels ( J P) for energies up to 2500 cm −1 are given for K = 0–3. Available experimental data agree to within 10 cm −1 with the theoretical results. From the compositions of the rovibronic wavefunctions new assignments are made for levels within the Fermi polyads 2ν 1 + ν 2 = 2, 4 and 6. The positions of many so far unknown energy levels are predicted.
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