At the level of CCSD(T)//B3LYP adding the high class calculation-G3//B3LYP and G3//MP2, the potential energy surfaces (PES) of the HCO/HOC+C2H2 reaction are investigated detailed.

• 2．在CCSD(T)//B3LYP水平上，结合更高精度的G3//B3LYP和G3//MP2计算，详细地研究了乙炔与HCO/HOC自由基的反应势能面。