A b   i n i t i o studies of low-lying 3Σ−, 3Π, and 5Σ− states of NH. I. Potential curves and dipole moment functions

Configuration interaction wave functions, potential energy curves, and dipole moment functions have been calculated for the four lowest 3Σ− and the three lowest 3Π states and 5Σ− states of NH. The electronic wave functions were constructed to give a balanced description of valence–Rydberg interactions. Two repulsive states have been identified as important photodissociation pathways. We present spectroscopic constants for the bound states and compare our results to other theoretical and to experimental work. The possible predissociation of the A 3Π state by the 1 5Σ− state is discussed.