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题名: Direct dynamics study on CH2O+CH3 center dot -> CHO+CH4 reaction
作者: Qi, Y;  Han, KL
关键词: direct dynamics ;  DFT ;  reaction mechanism
刊名: CHINESE CHEMICAL LETTERS
发表日期: 2006-04-01
卷: 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
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.
关键词[WOS]: INITIO MOLECULAR-DYNAMICS ;  DIMETHYL ETHER ;  RATE CONSTANTS ;  AB ;  PSEUDOPOTENTIALS ;  TRANSITION ;  PYROLYSIS ;  CH3
语种: 英语
WOS记录号: WOS:000236900300038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140113
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Qi, Y,Han, KL. Direct dynamics study on CH2O+CH3 center dot -> CHO+CH4 reaction[J]. CHINESE CHEMICAL LETTERS,2006,17(4):565-568.
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