C_2+C_2H_2→C_4H_2反应机理的密度泛函研究

Density functional theory study on the reactionmechanism of C_2 with C_2H_2

在密度泛函理论B3LYP/6-31+G水平上研究C2分子自由基与C2H2分子的反应机理。优化计算得到可能反应途径上的反应物、中间产物、过渡态和产物的几何结构,并通过频率振动分析对过渡态和中间产物进行了确认。结果表明,反应C2+C2H2→C4H2是多步骤的强放热反应。

The reaction mechanism between C2 and C2H2 was investigated at B3LYP/6-31＋G＊ level. The geometries of reactants, intermediates, transition states and product were optimized and verified by frequency analysis. The results indicate that the reaction C2＋C2H2→C4H2 is multi-step strong exotheric.