Theoretical study on potential energy surface of reaction between ketenyl radical (HCCO.) and nitrogen dioxide(NO2)

The singlet potential energy surface for the reaction of HCCO radical with molecule NO2 is worked out at the CCSD(T)/6-311G(d,p)//MP2/ 6-311G(d,p)+ZPE level of the theory. The possible reaction mechanism includes three reaction steps: (1) the 0 atom of the molecule NO, attacks the C atom of the radical HCCO to form the adduct isomers 1[ONOC(H)CO] or 2[H(CONOC)O]; (2) the isomers 1 and 2 decompose into the products NO and OC(H)CO via the N-O bond break; (3) the product OC(H) CO changes to the products HCO and CO via the C-C bond break. Thus, the reaction HCCO+NO2, may produce the products NO, HCO and CO.