Rotational mode specificity in the Cl + CHD3 -> HCl + CD3 reaction
文献类型：期刊论文
| 作者 | Liu, Rui1; Wang, Fengyan2,3; Jiang, Bin4; Czako, Gabor5; Yang, Minghui1; Liu, Kopin2; Guo, Hua4 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2014-08-21 |
| 卷号 | 141期号:7 |
| 英文摘要 | By exciting the rotational modes of vibrationally excited CHD3(nu(1) = 1, JK), the reactivity for the Cl + CHD3 -> HCl + CD3 reaction is observed enhanced by as much as a factor of two relative to the rotationless reactant. To understand the mode specificity, the reaction dynamics was studied using both a reduced-dimensional quantum dynamical model and the conventional quasi-classical trajectory method, both of which reproduced qualitatively the measured enhancements. The mechanism of enhancement was analyzed using a Franck-Condon model and by inspecting trajectories. It is shown that the higher reactivity for higher J states of CHD3 with K = 0 can be attributed to the enlargement of the cone of acceptance. On the other hand, the less pronounced enhancement for the higher J = K states is apparently due to the fact that the rotation along the C-H bond is less effective in opening up the cone of acceptance. (C) 2014 AIP Publishing LLC. |
| 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] | POTENTIAL-ENERGY SURFACE ; WAVE-PACKET PROPAGATION ; REACTION CROSS-SECTIONS ; CHEMICAL-REACTIONS ; REACTION DYNAMICS ; CHLORINE ATOM ; CL+CHD3(V(1)=1) REACTION ; VIBRATIONAL EXCITATIONS ; STRETCHING EXCITATION ; BIMOLECULAR REACTIONS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000340714600024 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1448]  |
| 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, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Key Lab Magnet Resonance Biol Syst,Wuhan Inst Phy, Wuhan 430071, Peoples R China 2.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan 3.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China 4.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 5.Eotvos Lorand Univ, Inst Chem, Lab Mol Struct & Dynam, H-112 Budapest, Hungary |
| 推荐引用方式 GB/T 7714 | Liu, Rui,Wang, Fengyan,Jiang, Bin,et al. Rotational mode specificity in the Cl + CHD3 -> HCl + CD3 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(7). |
| APA | Liu, Rui.,Wang, Fengyan.,Jiang, Bin.,Czako, Gabor.,Yang, Minghui.,...&Guo, Hua.(2014).Rotational mode specificity in the Cl + CHD3 -> HCl + CD3 reaction.JOURNAL OF CHEMICAL PHYSICS,141(7). |
| MLA | Liu, Rui,et al."Rotational mode specificity in the Cl + CHD3 -> HCl + CD3 reaction".JOURNAL OF CHEMICAL PHYSICS 141.7(2014). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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