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 B-2(1), 1 2A1, 2 A-2(1 ), B-2(2) and 2A2 electronic states of the NF2 radical have been carri ed out at the RHF/SDCI level, using large basis sets. Our results are in good agreement with experimental data. In addition, a rationalizati on scheme for the experimental results obtained through UV spectroscop y and photolysis of NF2 is proposed on the basis of our theoretical re sults.