The reaction mechanism of C2H2 with HO2 was investigated by ab initio and density functional theory(DFT).The doublet potential energy surface of the C2H2 and HO2 reaction was calculated at the B3LYP/6-311G* * and CCSD(T)/6-311G* * level.The results of the calculation showed that the major reaction mode was H-atom of HO2 combination with C-atom of C2H2 to form the composite.Then thecomposite was subjected to isomerization process and decomposed to the main product P1(CH2O+HCO).The reaction process released l...
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