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题名: Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(D-1) + H-2 -> OH plus H reaction and its isotopic variants (HD, D-2)
作者: Yao Cui-Xia;  Zhao Guang-Jiu1
关键词: chemical stereodynamics ;  quasiclassical trajectory ;  vibrational and rotational excitation ;  product alignment and orientation
刊名: CHINESE PHYSICS B
发表日期: 2013-08-01
DOI: 10.1088/1674-1056/22/8/083403
卷: 22, 期:8
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
研究领域[WOS]: Physics
英文摘要: The quasiclassical trajectory (QCT) method is used to study stereodynamic information about the reaction O (D-1) + H-2 -> OH + H on the DK (Dobbyn and Knowles) (1(1)A') ab initio potential energy surface (PES). A wide scale of collision energy (E-c) from 0.05 eV to 0.5 eV is considered in the dynamic calculations. To reveal the rovibrational excitation effect, calculations at a collision energy of 0.52 eV are carried out for the nu = 0 similar to 5, j = 0 and v = 0, j = 0 similar to 15 initial states. The two popularly used polarization-dependent differential cross sections (PDDCSs), d sigma(00)/d omega(t) (0, 0) and d sigma(20)/d wt(2, 0), and two angular distributions, P (theta(r)) and P (phi(r))are calculated to obtain an insight into the alignment and the orientation of the product molecules. From the calculations, we can obtain that the alignment of the OH product is weaker at high collision energy and becomes stronger with the increase of initial vibrational level, and it is almost insensitive to the initially rotational excitation. Influences of the mass values of isotopes (HD, D2) on the stereodynamics are also shown and discussed. Comparisons between available theoretical results and experimental results are made and discussed.
关键词[WOS]: PRODUCT ROTATIONAL POLARIZATION ;  DIFFERENTIAL CROSS-SECTIONS ;  POTENTIAL-ENERGY SURFACES ;  BIMOLECULAR REACTIONS ;  REACTION DYNAMICS ;  WAVE-PACKET ;  QUANTUM ;  D-2 ;  DEPENDENCE ;  MOLECULES
语种: 英语
WOS记录号: WOS:000324516500029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137763
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Yao Cui-Xia,Zhao Guang-Jiu. Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(D-1) + H-2 -> OH plus H reaction and its isotopic variants (HD, D-2)[J]. CHINESE PHYSICS B,2013,22(8).
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