Ab initio study of low-lying electronic states of the NF 2 radical

The equilibrium geometries, excitation energies, vibrational frequencies for the low-lying states X ²B ₁, ²A ₁, ²B ₂, 2 ²A ₁, and ²A ₂ of the NF ₂ radical have been calculated at the HF/6-31G* and MP2/6-31G* levels. Our MP2/6-31G* results for the X ²B ₁ and ²A ₁ states are in good agreement with available experimental data obtained recently via UV spectroscopy and photolysis. Our calculations indicate that inclusion of polarization functions in the basis set and incorporation of correlation energy are both important in ab initio calculations on the NF ₂ radical.