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题名: Time-dependent wave packet state-to-state dynamics of H/D+HCl/DCl reactions
作者: Song, Hongwei1;  Lee, Soo-Y1;  Sun, Zhigang2, 3;  Lu, Yunpeng1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-02-07
DOI: 10.1063/1.4790116
卷: 138, 期:5
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 H/D + HCl/DCl (v(0) = 0, j(0) = 0) reactions were investigated in the gas phase using the reactant coordinate based time-dependent wave packet method on the BW2 PES [W. Bian and H.-J. Werner, J. Chem. Phys. 112, 220 (2000)]. The total and state-to-state integral and differential cross sections of both the abstraction and the exchange channels were reported over the energy range from threshold to 2.0 eV. The theoretical total exchange integral cross sections agree well with Volpp's experimental measurements but differ from Polanyi's experimental results for H + DCl reaction. The theoretical total abstraction integral cross sections are more than twice as large as the experimental results from the two groups for the H + HCl/DCl reactions. For the four isotope combinations, the total exchange integral cross sections increase monotonically with collisional energy while the abstraction integral cross sections start to decrease at relatively high collision energies. And the abstraction products are predominantly backward and sideways scattered while the exchange products are almost backward scattered. For the two channels, the D + HCl reaction presents the highest reactivity, the H + DCl reaction presents the lowest reactivity, and the H + HCl and D + DCl reactions are in between with the H + HCl reaction having a slightly larger reactivity. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4790116]
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  REACTION CROSS-SECTIONS ;  EV COLLISION ENERGY ;  CHEMICAL-REACTIONS ;  H+HX COLLISIONS ;  CL ATOMS ;  SYSTEM ;  EXCHANGE ;  APPROXIMATION ;  POLARIZATION
语种: 英语
WOS记录号: WOS:000314746400028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137945
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.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Song, Hongwei,Lee, Soo-Y,Sun, Zhigang,et al. Time-dependent wave packet state-to-state dynamics of H/D+HCl/DCl reactions[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(5).
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