摘要
用分子轨道从头算和密度泛函理论 (DFT)中的B3LYP方法以及适中基组 6 - 311+G(2df,2p)对氧原子与甲基CH3反应进行了系统的研究。计算给出了反应通道上各驻点物种的构型参数、振动频率和能量。结果表明 :CH2 OH比CH3O稳定 ,能量约低 2 6 .6 3kJ/mol,且生成氢和甲醛为其最主要反应通道。
The reaction of O( 3P) atom with CH 3 radical was studied by Density Function Theory (DFT) and ab initio MO methods. The optimized structure parameters, vibration frequencies and energy of each stationary point on its potential energy surface were computed by B3LYP theory. Results indicate that the abstraction of single H atom or formation of CH 2O is the most significant channel of the reaction system, meanwhile CH 2OH radical is more stable than CH 3O due to the energy difference of 26.63kJ/mol. In addition, we proposed a possible explanation for the presence of CO product in some former experiments.
基金
国家自然科学基金!资助项目&&
