Theoretical study of the oxidation mechanism of NH2

Claude Pouchan (1) , M. Chaillet

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

A theoretical prediction of the kinetic parameters of the NH2 + O2 [rlhar2] NH2O2 reaction was made using the transition-state theory method from the structural, energetic and spectroscopic data calculated using a 4-31G basis set. In the light of this theoretical study this oxidation mechanism is improbable at ordinary temperatures. © 1982.

Domaines: Chimie théorique et/ou physique

Claude Pouchan, M. Chaillet. Theoretical study of the oxidation mechanism of NH2. Chemical Physics Letters, 1982, 90 (4), pp.310-316. ⟨10.1016/0009-2614(82)83246-6⟩. ⟨hal-01598811⟩