CH_2(X^3B_1)+O_2→CH_2O+O(~3P)自由基反应机理理论研究

Theories of the reaction CH_2(X^3B_1)+O_2→CH_2O+O(~3P)

采用相关能校正自洽场分子轨道MP2 / 6 311G 从头计算法 ,结合能量梯度法研究了CH2 (X3B1) +O2 →CH2 O +O的反应机理 ,优化了反应势能面上反应物、过渡态、中间体和产物的几何构型 ,并采用内禀反应坐标理论(IRC)计算了该反应的反应途径 ,得出该反应为一历经中间体的分步反应 。

The radical reaction CH 2(X 3B 1)+O 2→CH 2O+O was investigated by MP2/6 311G ** ab inito SCF MO method and energy gradient technology. All the geometric structures of reactants, products, transition states and intermediates were optimized. Specific reaction mechanism was studied by IRC method. It was found that this reaction proceeds via intermediates and is divided into three steps. The results of the theoretical research support the mechanism of the reaction proposed by the experimental scientists.