Abstract
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.
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