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题名: Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction
作者: Czako, Gabor1, 2;  Shuai, Quan3, 4;  Liu, Kopin3;  Bowman, Joel M.1, 2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2010-10-07
DOI: 10.1063/1.3490795
卷: 133, 期:13
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The effects of the reactant bending excitations in the F+CHD3 reaction are investigated by crossed molecular beam experiments and quasiclassical trajectory (QCT) calculations using a high-quality ab initio potential energy surface. The collision energy (E-c) dependence of the cross sections of the F+CHD3(nu(b)=0,1) reactions for the correlated product pairs HF(nu')+CD3(nu(2)= 0,1) and DF(nu')+CHD2(nu(4)=0,1) is obtained. Both experiment and theory show that the bending excitation activates the reaction at low E-c and begins to inactivate at higher E-c. The experimental F+CHD3(nu(b)=1) excitation functions display surprising peak features, especially for the HF(nu'=3)+CD3(nu(2)=0,1) channels, indicating reactive resonances (quantum effects), which cannot be captured by quasiclassical calculations. The reactant state-specific QCT calculations predict that the nu(5)(e) bending mode excitation is the most efficient to drive the reaction and the nu(6)(e) and v(5)(e) modes enhance the DF and HF channels, respectively. (C) 2010 American Institute of Physics. [doi:10.1063/1.3490795]
关键词[WOS]: REACTION DYNAMICS ;  PRODUCT PAIRS ;  METHANE ;  QUANTUM ;  SCATTERING ;  CHEMISTRY ;  CHLORINE ;  MODEL
语种: 英语
WOS记录号: WOS:000282699800001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141662
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.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
2.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
3.Acad Sinica, IAMS, Taipei 10617, Taiwan
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Czako, Gabor,Shuai, Quan,Liu, Kopin,et al. Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2010,133(13).
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