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Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction
Czako, Gabor1,2; Shuai, Quan3,4; Liu, Kopin3; Bowman, Joel M.1,2
刊名JOURNAL OF CHEMICAL PHYSICS
2010-10-07
DOI10.1063/1.3490795
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
关键词[WOS]REACTION DYNAMICS ; PRODUCT PAIRS ; METHANE ; QUANTUM ; SCATTERING ; CHEMISTRY ; CHLORINE ; MODEL
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]
语种英语
WOS记录号WOS:000282699800001
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141662
专题中国科学院大连化学物理研究所
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
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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).
APA Czako, Gabor,Shuai, Quan,Liu, Kopin,&Bowman, Joel M..(2010).Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction.JOURNAL OF CHEMICAL PHYSICS,133(13).
MLA Czako, Gabor,et al."Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction".JOURNAL OF CHEMICAL PHYSICS 133.13(2010).
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