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Time-dependent wavepacket study for O(D-1)+HCl (v(0)=0, j(0)=0) reaction
Lin, SY; Han, KL; Zhang, JZH
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2000
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
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
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.
语种英语
WOS记录号WOS:000087236600010
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被引频次:29[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/321008/138703
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, 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
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GB/T 7714
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.
APA Lin, SY,Han, KL,&Zhang, JZH.(2000).Time-dependent wavepacket study for O(D-1)+HCl (v(0)=0, j(0)=0) reaction.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2(11),2529-2534.
MLA Lin, SY,et al."Time-dependent wavepacket study for O(D-1)+HCl (v(0)=0, j(0)=0) reaction".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2.11(2000):2529-2534.
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