在CCSD(T)/6-311G(d,p)//MP2/6-311G(d,p)+ZPE水平上对反应HCCO+NO2进行了计算,建立了反应势能面.此反应由反应物通过三步反应到达产物.首先,NO2的O原子进攻HCCO自由基中与H相邻的C原子,形成异构体1[ONOC(H)CO]或2[H(CONOC)O].然后,异构体1和2通过N_O键的断裂形成产物NO和OC(H)CO.最后,产物中的OC(H)CO可以通过C_C键的断裂进一步分解为HCO和CO.由HCCO+NO2反应得到产物NO+HCO+CO. The reaction potential energy surface was established by calculating the reaction HCCO + NO2 at the level of CCSD (T) / 6-311G (d, p) // MP2 / 6-311G (d, p) + ZPE.The reaction consisted of reactant The product is reached by a three-step reaction. First, the O atom of NO 2 attacks the C atom adjacent to H in the HCCO radical to form isomer 1 [ONOC (H) CO] or 2 [H (CONOC) O] The isomers 1 and 2 form the product NO and OC (H) CO by the cleavage of the N_O bond.Finally, OC (H) CO in the product can be further decomposed into HCO and CO by the cleavage of the C_C bond.The reaction of HCCO + Product NO + HCO + CO.