Ab initio study of the HCCOÂ +Â NO2 reaction

The potential energy surface for the HCCO + NO2 reaction was characterized at the B3LYP-DFT/6-311++G(d,p) and CCSD(T)/6-31G(d,p) levels of theory, combined with high-level single point CCSD(T)/6-311++G(2d,p) calculations. Energetically accessible reaction paths leading to HCNO + CO2 and HCO + CO + NO product channels were found. Pathways to other reaction products were also characterized, but probably represent minor contributions.