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题名: Direct dynamics investigation on mechanism of reaction between trichloride and H radical
作者: Qi, Y;  Chen, XF;  Han, KL
通讯作者: 韩克利
关键词: direct dynamics ;  reaction mechanism ;  transition state
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2006-03-01
卷: 5, 期:1, 页:51-57
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Direct dynamics within the framework of DFT has been used to study the reaction between Boron trichloride and H radical. Two sets of trajectories amounting to a total of 40 were simulated for different collision sites and initial velocities. Two reactive channels have been found. One is a Cl atom abstraction channel and the other is a Cl atom elimination channel. The detailed mechanisms of both reactive channels were depicted by sampling trajectories. For the first channel, the reaction mechanism proposed by ab initio calculations was represented. For the second channel, transition state was mapped out after the dynamics simulation.
关键词[WOS]: INITIO MOLECULAR-DYNAMICS ;  ELECTRON-PARAMAGNETIC-RES ;  AB-INITIO ;  THERMAL-DISSOCIATION ;  ELEMENTARY REACTIONS ;  MASS-SPECTROMETRY ;  OH RADICALS ;  ENERGY ;  PSEUDOPOTENTIALS ;  METALS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000236677500005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/93705
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,Chen, XF,Han, KL. Direct dynamics investigation on mechanism of reaction between trichloride and H radical[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2006,5(1):51-57.
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