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题名: SVRT calculation for bond-selective reaction H+HOD -> H-2+OD, HD+OH
作者: Zhang, X;  Han, KL;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2002-06-15
DOI: 10.1063/1.1478691
卷: 116, 期:23, 页:10197-10200
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 semirigid vibrating rotor target (SVRT) model is applied to study bond-selective branching reaction H+HOD-->H-2+OD, HD+OH on the Schatz-Elgersma potential energy surface when one of the stretching modes of HOD is excited. Using the SVRT model, the time-dependent wavepacket calculation is carried out in four-mathematical dimensions with the remaining two internal coordinates fixed. The reaction probabilities for producing two product branches are calculated from two separate dynamics calculations. The results show that for reaction H+HOD(100)-->HD+OH when O-D stretching mode is excited, the SVRT calculation gives excellent results. The SVRT result is slightly worse for reaction H+HOD(001)-->H-2+OD when the O-H stretching mode is excited. The current study demonstrates that the SVRT model is also applicable for giving accurate results for polyatomic reactions when the chemical bond that is broken is vibrationally excited. (C) 2002 American Institute of Physics.
关键词[WOS]: ROTOR TARGET MODEL ;  QUANTUM SCATTERING CALCULATIONS ;  FULL-DIMENSIONAL QUANTUM ;  OH+H-2->H2O+H ;  O(P-3)+CH4->CH3+OH ;  H-2+CN->H+HCN ;  SPECIFICITY ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000175905800015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139095
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.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Zhang, X,Han, KL,Zhang, JZH. SVRT calculation for bond-selective reaction H+HOD -> H-2+OD, HD+OH[J]. JOURNAL OF CHEMICAL PHYSICS,2002,116(23):10197-10200.
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