Ab initio study of the ground and several excited states of the NLi system

Using mainly CASSCF/cc-pVTZ ab initio methods we have computed the ground X3Σ− and several excited states of the NLi species. In particular, we calculated full potential energy curves of the X3Σ−, 5Σ− (dissociative), A 3Π, a 1Δ, b1Σ+, B3Σ−, c1Π, C3Π and d1Π states. For sixe of these states the molecular constants ωe, ωeχe, αe and De have also been obtained. For the ground X3Σ− state a dissociation energy De = 29.5 kcal mol−1 has been calculated at the MR-CISD level.