Direct Dynamics Study on CH_2O + CH_3~·→ CHO + CH_4 Reaction  

作　　者：Yan QI Ke Li HAN 

机构地区：[1]State Key Laboratory of Molecular Reaction Dynamic,Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023

出　　处：《Chinese Chemical Letters》2006年第4期565-568,共4页中国化学快报（英文版）

摘　　要：It is still a formidable challenge to study CH2O ＋ CH3·→ CHO ＋ CH4 reaction in the gas phase by traditional dynamics, because of the large number of freedom degrees for the system. In this paper, direct dynamics, in which trajectories were run directly on the DFT potential energy surface, have been applied to the reaction, which gave a direct look in the reaction processes. Two sets of trajectories at different initial orientations of reactants and temperature have been simulated. And the detailed reaction mechanisms have been described.It is still a formidable challenge to study CH2O ＋ CH3·→ CHO ＋ CH4 reaction in the gas phase by traditional dynamics, because of the large number of freedom degrees for the system. In this paper, direct dynamics, in which trajectories were run directly on the DFT potential energy surface, have been applied to the reaction, which gave a direct look in the reaction processes. Two sets of trajectories at different initial orientations of reactants and temperature have been simulated. And the detailed reaction mechanisms have been described.

关 键 词：Direct dynamics DFT reaction mechanism. 

分 类 号：O641.3[理学—物理化学] O643.1[理学—化学]