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SVRT calculation for bond-selective reaction H+HOD -> H-2+OD, HD+OH
Zhang, X; Han, KL; Zhang, JZH
刊名JOURNAL OF CHEMICAL PHYSICS
2002-06-15
DOI10.1063/1.1478691
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
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
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.
语种英语
WOS记录号WOS:000175905800015
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被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139095
专题中国科学院大连化学物理研究所
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
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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.
APA Zhang, X,Han, KL,&Zhang, JZH.(2002).SVRT calculation for bond-selective reaction H+HOD -> H-2+OD, HD+OH.JOURNAL OF CHEMICAL PHYSICS,116(23),10197-10200.
MLA Zhang, X,et al."SVRT calculation for bond-selective reaction H+HOD -> H-2+OD, HD+OH".JOURNAL OF CHEMICAL PHYSICS 116.23(2002):10197-10200.
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