Ab Initio Study of the H⁺NF₂ Reaction on the Triplet Potential Surface

The triplet potential surface of H⁺NF₂ reaction has been studied using ab initio molecular methods.The geometries and frequencies for all species are caculated at MP²(FULL)/6-31G(d) level of theory.The energies of all species were futher calculated using Gaussian 2 theory.The best estimate of the heat of reaction is -281 3kJ/mol at 0K, in good agreement with the experimental result, -284 1kJ/mol. The best potential barrier height for this reaction was calculated to be 86 4kJ/mol. The calculated thermodynamic and kinetic results preclude formation of NF(X ³Σ) by the direct reaction of H+NF 2 on the triplet potential surface.