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Rotational mode specificity in the Cl + CHD3 -> HCl + CD3 reaction
Liu, Rui1; Wang, Fengyan2,3; Jiang, Bin4; Czako, Gabor5; Yang, Minghui1; Liu, Kopin2; Guo, Hua4
2014-08-21
Source PublicationJOURNAL OF CHEMICAL PHYSICS
Volume141Issue:7
SubtypeArticle
AbstractBy 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 HeadingsScience & Technology ; Physical Sciences
DOI10.1063/1.4892598
WOS KeywordPOTENTIAL-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
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS IDWOS:000340714600024
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Cited Times:51[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.wipm.ac.cn/handle/112942/1448
Collection理论与交叉研究部
Affiliation1.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
Recommended Citation
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).
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