Low-lying valence and Rydberg states of NS, obtained by configuration-interaction studies

Using double-ζ plus polarization basis sets with diffuse s and p functions on N and S, configuration-interaction calculations were carried out for low-lying valence and Rydberg states of NS. In general, there is good agreement with experimentally obtained spectroscopic constants, and with theoretical results obtained by other groups. The avoided crossing of 2²Σ⁺(C) and 3²Σ⁺(I), and the reported predissociation from low vibrational levels of the C state received particular attention.