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题名: Quantum wave packet study of the C(D-1) plus H-2 reaction
作者: Liu, Jie1;  Fu, Bina2, 3;  Zhang, Donghui2, 3
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2009-09-28
DOI: 10.1016/j.cplett.2009.08.050
卷: 480, 期:1-3, 页:46-48
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The C(D-1) + H-2 reaction was studied by the time-dependent quantum wave packet method. Coupled channel calculations have been carried out to get initial state-specified (nu(0) = 0, j(0) = 0) integral cross section and rate constant. All projection quantum numbers K were considered for each total angular momentum J value. At room temperature, the rate constant is reasonably in good agreement with the experimental value. Comparisons between the integral cross section and other theoretical results were also made. Initial state-specified (nu(0) = 0, j(0) = 1, 2) rate constants were calculated by using the uniform J-shifting approximation. Only a slight increase for initial rotational excitations of H-2 was found. (C) 2009 Elsevier B.V. All rights reserved.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  CROSS-SECTIONS ;  RATE CONSTANTS ;  SCATTERING ;  DYNAMICS ;  STATE ;  HD
语种: 英语
WOS记录号: WOS:000270083100008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141416
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.Dalian Univ Technol, Coll Phys Sci & Technol, Dalian 116622, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Jie,Fu, Bina,Zhang, Donghui. Quantum wave packet study of the C(D-1) plus H-2 reaction[J]. CHEMICAL PHYSICS LETTERS,2009,480(1-3):46-48.
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