Direct dynamics study on CH2O+CH•3 → CHO+CH4 reaction

被引：0

作者：

Qi, Y ^{[1
]}

Han, KL ^{[1
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

来源：

CHINESE CHEMICAL LETTERS | 2006年 / 17卷 / 04期

关键词：

direct dynamics; DFT; reaction mechanism;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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 DFF 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.

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页码：565 / 568

页数：4

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