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)

作　　者：李顺来[1] 冯文林[1] 李宗和[2] 

机构地区：[1]北京化工大学理学院,北京100029 [2]北京师范大学化学系,北京100875

出　　处：《北京化工大学学报（自然科学版）》2002年第1期79-81,92,共4页Journal of Beijing University of Chemical Technology(Natural Science Edition)

基　　金：教育部博士点基金资助项目 (19990 0 2 715 )

摘　　要：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.

关 键 词：CH2 O2 自由基 反应机理 理论研究 亚甲基 氧气 燃烧机理 自洽场分子轨道 从头算 

分 类 号：O643.21[理学—物理化学] O641.121[理学—化学]