Theoretical Study on Reaction of O Atom with CH3 Radical

The reaction of O(3P) atom with CH3 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 CH2O is the most significant channel of the reaction system, meanwhile CH2OH radical is more stable than CH3O 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.