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题名: Time-dependent wavepacket study for O(D-1)+HCl (v(0)=0, j(0)=0) reaction
作者: Lin, SY;  Han, KL;  Zhang, JZH
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2000
卷: 2, 期:11, 页:2529-2534
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: Accurate time-dependent wavepacket calculation for the O(D-1)+HCl reaction is carried out employing the BLRS potential energy surface (R. Schinke, J. Chem. Phys., 1984, 80, 5510). Total reaction probabilities from the initial ground ro-vibrational state are calculated for various values of total angular momentum J. From both the energy- and time-dependence of the calculated reaction probabilities, we conclude that the reaction proceeds largely through a direct mechanism, with fractions of them going through long-lived resonances. The calculated cross sections are quite close to results of quasiclassical trajectory calculations and the rate constants are in excellent agreement with experimental measurements.
关键词[WOS]: ANGULAR-MOMENTUM J-GREATER-THAN-0 ;  QUANTUM-MECHANICAL CALCULATIONS ;  FULL-DIMENSIONAL QUANTUM ;  CENTRIFUGAL SUDDEN APPROXIMATION ;  CUMULATIVE REACTION PROBABILITY ;  DIATOM-DIATOM REACTIONS ;  RATE CONSTANTS ;  H-2+OH REACTION ;  H+O-2 SCATTERING ;  RECOMBINATION RESONANCES
语种: 英语
WOS记录号: WOS:000087236600010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138703
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, Ctr Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Lin, SY,Han, KL,Zhang, JZH. Time-dependent wavepacket study for O(D-1)+HCl (v(0)=0, j(0)=0) reaction[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2000,2(11):2529-2534.
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