Ab initio CI study of the reaction between NH2 and NO

H. Abou-Rachid , Claude Pouchan (1) , M. Chaillet

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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. © 1984.

Domaines: Chimie théorique et/ou physique

H. Abou-Rachid, Claude Pouchan, M. Chaillet. Ab initio CI study of the reaction between NH2 and NO. Chemical Physics, 1984, 90 (3-4), pp.243-255. ⟨10.1016/0301-0104(84)85323-9⟩. ⟨hal-01598806⟩