Accurate spectroscopic calculations of the 12 Λ-S states and 27 Ω states of NF+cation including the spin–orbit coupling effect

This paper studies the potential energy curves (PECs) of 27 Ω states generated from the 12 Λ-S states (X2Π, 12Σ+, 12Σ−, 22Σ−, A2Π, 12Δ, 14Σ+, 14Σ−, 24Σ−, 14Π, 24Π and 14Δ), which are attributed to the first dissociation channel of NF+ cation. Of these 12 states, only 22Σ− and 24Π are the repulsive ones, which are very different from those reported by G.-S. Kim and D. M. Hirst, Mol. Phys. 86, 1183–1193 (1995). In addition, the 12Δ and 14Σ− states are found to possess the double well. 14Σ+, 14Σ− and 14Δ are found to be the inverted states with the spin–orbit coupling effect taken into account, and 12Σ+, 12Σ−, 12Δ, 14Σ+, 24Σ− and 14Δ are found to be the weakly bound states. The PECs are calculated by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with Davidson correction. The convergent behaviour of the present calculations is discussed with respect to the basis set and level of theory. All the PECs are ...