Electronic and geometrical structure of the NF 2 radical

Ab initio calculations of equilibrium geometries, excitation energies, dipole moments and charges for the low-lying X ²B ₁, 1 ²A ₁, 2 ²A ₁, ²B ₂ and ²A ₂ electronic states of the NF ₂ radical have been carried out at the RHF/SDCI level, using large basis sets. Our results are in good agreement with experimental data. In addition, a rationalization scheme for the experimental results obtained through UV spectroscopy and photolysis of NF ₂ is proposed on the basis of our theoretical results.