Configuration interaction studies of low-lying valence and Rydberg states of NS

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Abstract
Using a better than double-zeta-plus-polarization basis set, the multireference-double-excitation-configuration-interaction (MRD-CI) method has been employed to calculate the potential curves for the X 2Π, a 4Π (unobserved), b 4Σ− (unobserved), B 2Π, 2Φ (unobserved?), A 2Δ, C 2Σ+ (Rydberg), H 2Π, I 2Σ+, and J 2Σ+ (Rydberg) states of the NS radical. Except for the B′ 2Σ+ state, which is not found in our calculations, all the calculated Te and re values for experimentally observed states are found to be in good agreement with experiment, whereas the calculated ωe’s are only satisfactory. Arguments have been advanced to identify the experimental observed B′ 2Σ+ state as the calculated 2Φ state. The radiative lifetime for the v′=0 level of the C 2Σ+ state has been calculated to be about 30 ns, indicating the level predissociates since the experimental radiative lifetime is only 6.5 ns.