C2H2+O2→CH2+CO2反应的理论研究
Theoretical Study on the Reaction of C2H2+O2→CH2+CO2
DOI: 10.12677/APP.2018.85026, PDF,   
作者: 刘存海*, 刘芬芬, 柳 叶, 郭 冰：海军航空大学航空基础学院，山东 烟台
关键词: 乙炔；过渡态；虚频；势垒；Acetylene； Transition State； Imaginary Frequency； Reaction Barrier
摘要: 本文利用量化计算的方法在B3LYP/6-31G(d,p)水平上对C本文利用量化计算的方法在B3LYP/6-31G(d,p)水平上对C2H2+O2→CH2+CO2小分子反应过程进行了研究，计算得到了反应物、过渡态、中间体和产物的分子构型，以及过渡态的振动模式，并对反应过程各构型的变化特点进行了对比分析。通过IRC解析的方法对反应过程进行了确认，获得了反应势垒。最后对各构型中原子上电荷分布特点进行了分析。
Abstract: In this paper, the reaction of small molecule C2H2+O2→CH2+CO2 is researched at the level of B3LYP/6-31G(d,p), using the method of quantum calculation, and the structures of reactant, transition states, intermediates and products, as well as the vibrational modes are gained. The characteristics of each structure in the reaction process are compared and analyzed. The reaction process is confirmed by IRC analysis, and the reaction barrier is obtained. At last, the charge distribution characters of each structure is analyzed.
文章引用：刘存海, 刘芬芬, 柳叶, 郭冰. C2H2+O2→CH2+CO2反应的理论研究[J]. 应用物理, 2018, 8(5): 216-221. https://doi.org/10.12677/APP.2018.85026

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