The mechanism of the reaction between propargyl radical (C3H3) and methyl radical (CH3) has been studied by the quantum-chemistry method using the M06-2X functional in conjunction with the aug-cc-pVTZ basis set. The potential energy surface (PES) for the C3H3 + CH3 system has been established. The calculated results indicate that the C3H3 + CH3 reaction has two main entrance channels leading to two stabilized intermediates, buta-1,2-diene and but-1-yne, which become the major intermediate products of the reaction system. From these two intermediate states, 19 different bimolecular products can be formed. For which, the C2H2 + C2H4 pair is the most thermodynamically favorable product.
