Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction
文献类型：期刊论文
| 作者 | Czako, Gabor1,2; Shuai, Quan3,4; Liu, Kopin3; Bowman, Joel M.1,2 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2010-10-07 |
| 卷号 | 133期号:13 |
| 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] |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000282699800001 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141662]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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). |
入库方式： OAI收割
来源：大连化学物理研究所
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