摘要
应用密度泛函理论研究了·C2 H3 +O2 →HC·O +H2 CO的反应机理 .在DFT(B3LYP/6 - 31G )水平上对反应过程中所有反应物、中间体、过渡态和产物的几何构型进行优化 ,通过频率振动分析确认中间体和过渡态 .计算IRC反应路径的能量 ,分析了中间体的异构化过程和各主要原子的自旋密度 .
The mechanism of the reaction ·C 2H 3+O 2→HC·O+H 2CO has been studied by using density functional theory.The geometries of reactants,transition states, intermediates and products have been optimized by B3LYP/6-31G * basis set .Transition states and intermediates have been verified by frequency analysis.In addition,the reaction path has been traced by Fukui's theory of intrinsic reaction coordinate (IRC),computing the change of geomery parameter.Isomerization of the intermediate and spin dense have been analysed.
出处
《分子科学学报》
CAS
CSCD
2002年第1期8-13,共6页
Journal of Molecular Science
基金
教育部跨世纪优秀人才基金资助项目
东北师范大学青年教师基金资助项目
