采用MP2(FULL)/6-31G(d)方法从动力学计算上探讨了CH自由基与NO_2反应的可能途径,找到了反应物,中间体及产物之间的能量通道和过渡态,报道了它们的构型、电子态及能量.并通过频率分析和IRC方法对所有的过渡态进行了验证.在此基础上求出了各步反应的活化能.在以前热力学研究的基础上,对于可能的反应通道进一步作了动力学分析,找到了反应主产物通道的分支比,与实验得到的分支比基本吻合. Using MP2 (FULL) / 6-31G (d) method, the possible ways of reacting CH radicals with NO 2 were discussed from kinetic calculations. The energy channels and transition states between reactants, intermediates and products were found. Their configurations, electronic states and energies. All the transition states were verified by frequency analysis and IRC method, and the activation energy of each reaction step was obtained. Based on the previous thermodynamic studies, The reaction channel was further kinetic analysis to find the main product of the reaction channel branch ratio, and experimental branch basically consistent.