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Direct dynamics study on CH2O+CH3 center dot -> CHO+CH4 reaction
Qi, Y; Han, KL
关键词Direct Dynamics Dft Reaction Mechanism
刊名CHINESE CHEMICAL LETTERS
2006-04-01
17期:4页:565-568
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]INITIO MOLECULAR-DYNAMICS ; DIMETHYL ETHER ; RATE CONSTANTS ; AB ; PSEUDOPOTENTIALS ; TRANSITION ; PYROLYSIS ; CH3
英文摘要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.
语种英语
WOS记录号WOS:000236900300038
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140113
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Qi, Y,Han, KL. Direct dynamics study on CH2O+CH3 center dot -> CHO+CH4 reaction[J]. CHINESE CHEMICAL LETTERS,2006,17(4):565-568.
APA Qi, Y,&Han, KL.(2006).Direct dynamics study on CH2O+CH3 center dot -> CHO+CH4 reaction.CHINESE CHEMICAL LETTERS,17(4),565-568.
MLA Qi, Y,et al."Direct dynamics study on CH2O+CH3 center dot -> CHO+CH4 reaction".CHINESE CHEMICAL LETTERS 17.4(2006):565-568.
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