An ab initio molecular orbital study of the reaction NH2+NO → H2+N2O Original Research Article

Potential energy surface of the reaction NH2+NO → H2+N2O has been studied at several high levels of ab initio molecular orbital theory. The reaction pathway involves initially the formation without a barrier of a twisted non-planar H2N–NO nitrosamine intermediate, and a Cs symmetry transition state, followed by a dihydrogen H2 elimination to form the products. The reaction path bifurcates before the transition state. At MP4(SDTQ)/6-311G(2d,p)//CASSCF/6-31G(d,p) level of theory, the reaction barrier for this path is found to be +33.7 kcal/mol.