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Direct dynamics study on CH2O+CH3 center dot -> CHO+CH4 reaction
Qi, Y; Han, KL
KeywordDirect Dynamics Dft Reaction Mechanism
Source PublicationCHINESE CHEMICAL LETTERS
2006-04-01
Volume17Issue:4Pages:565-568
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordINITIO MOLECULAR-DYNAMICS ; DIMETHYL ETHER ; RATE CONSTANTS ; AB ; PSEUDOPOTENTIALS ; TRANSITION ; PYROLYSIS ; CH3
AbstractIt 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.
Language英语
WOS IDWOS:000236900300038
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140113
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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