Citation: Yan QI, Ke Li HAN. Direct Dynamics Study on CH₂O+CH₃^·→CHO+CH₄ Reaction[J]. Chinese Chemical Letters, ;2006, 17(4): 565-568. shu

Direct Dynamics Study on CH₂O+CH₃^·→CHO+CH₄ Reaction

Yan QI ,
Ke Li HAN

State Key Laboratory of Molecular Reaction Dynamic, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023

Received Date: 22 August 2005

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.
- Direct dynamics,
- DPT,
- reaction mechanism
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