Theoretical study of the reaction of NCO radical with O, N atoms

The potential energy surface of radical-radical reactions between NCO and O, N were investigated theoretically with the density function theory and ab inito method at CCSD (T)/6-311G (d)//B3LYP/6-311 G (d) level. The main reaction paths were discussed. The mechanisms of the two reactions are similar, and both have two initial association ways. For the reaction NCO + O, the reaction path through which O atom was initially associated with N atom of NCO and then the adduct passed a low barrier to yield product PI (CO + NO) is the most favorable path. For the reaction NCO + N, one reaction path was found and the initial intermediate complex was obtained by a barrierless process for N-N association.