Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction

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	Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction
	Qi, Ji 1; Song, Hongwei 1; Yang, Minghui 1; Palma, Juliana 2; Manthe, Uwe 3; Guo, Hua 4
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016-05-07
卷号	144 期号:17
英文摘要	The mode specific reactivity of the F + CHD3 -> HF + CD3 reaction is investigated using an eight-dimensional quantum dynamical model on a recently developed ab initio based full-dimensional potential energy surface. Our results indicate prominent resonance structures at low collision energies and absence of an energy threshold in reaction probabilities. It was also found that excitation of the C-D stretching or CD3 umbrella mode has a relatively small impact on reactivity. On the other hand, the excitation of the C-H vibration (v(1)) in CHD3 is shown to significantly increase the reactivity, which, like several recent quasi-classical trajectory studies, is at odds with the available experimental data. Possible sources of the disagreement are discussed. Published by AIP Publishing.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	POTENTIAL-ENERGY SURFACE ; TO-STATE DYNAMICS ; REACTIVE SCATTERING ; BOND SELECTIVITY ; F+CD4 REACTION ; PRODUCT PAIRS ; EXCITATION ; METHANE ; RESONANCES ; FLUORINE
收录类别	SCI
语种	英语
WOS记录号	WOS:000377711300001
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9403]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Natl Ctr Magnet Resonance Wuhan,Wuhan Inst Phys &, Wuhan 430071, Peoples R China 2.Univ Nacl Quilmes, CONICET, Dept Ciencia & Tecnol, Saenz Pena 352,Bernal B1876BXD, Buenos Aires, DF, Argentina 3.Univ Bielefeld, Fak Chem, Theoret Chem, Univ Str 25, D-33615 Bielefeld, Germany 4.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
推荐引用方式 GB/T 7714	Qi, Ji,Song, Hongwei,Yang, Minghui,et al. Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2016,144(17).
APA	Qi, Ji,Song, Hongwei,Yang, Minghui,Palma, Juliana,Manthe, Uwe,&Guo, Hua.(2016).Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction.JOURNAL OF CHEMICAL PHYSICS,144(17).
MLA	Qi, Ji,et al."Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction".JOURNAL OF CHEMICAL PHYSICS 144.17(2016).