Ab initio CI study of the reaction between NH2 and NO

Using ab initio CI calculations we have evaluated the structural, energetic and kinetic parameters of the reaction between NH₂ and NO. In light of the results obtained, it appears that while the formation of molecular nitrogen is highly probable, the reaction pathway leading to N₂H+OH cannot be thermodynamically excluded. The kinetic model based on the RRKM and TST methods leads to a calculated rate constant at 298 K (k = 1.64×10⁻¹¹ cm³ molecule⁻¹ s⁻¹) which is comparable to that determined experimentally and which decreases with temperature in the range 200–700 K.