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A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O-2 Reaction
Sun, Zhigang3; Lin, Xin4; Lee, Soo-Y3; Zhang, Dong H.1,2
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2009-04-23
DOI10.1021/jp810512j
113期:16页:4145-4154
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]POTENTIAL-ENERGY SURFACE ; ANGULAR-MOMENTUM J-GREATER-THAN-0 ; CLASSICAL TRAJECTORY CALCULATIONS ; QUANTUM-MECHANICAL CALCULATIONS ; INTEGRAL CROSS-SECTIONS ; REACTION PROBABILITIES ; RATE CONSTANTS ; H+O-2 REACTION ; SCATTERING CALCULATIONS ; SCHRODINGER-EQUATION
英文摘要A new time-dependent wavepacket method is developed to study the A + BC -> AB + C, AC + B reaction at the state-to-state level. The method only requires propagation of the wavepacket in reactant Jacobi coordinates by extracting S-matrix information on a dividing surface right before the absorption potential in the product region. It has particular advantages for reactions with deep wells and long-range attractive interactions in the product channels in which the wavepacket in the product channels can only be absorbed sufficiently far away from the interaction potential. Demonstration made on the benchmark H + H-2 reaction shows that the method is rather efficient in dealing with a direct reaction at high collision energy. The method is applied to study the very challenging H + O-2 (v(0) = 0, j(0) = 0, 1) reaction, with state-to-state differential cross sections obtained for the first time for collision energies up to 1.1 eV. The calculations not only show the power and accuracy of the new approach in dealing with complex-forming reactions but also shed light on the dynamics of the H + O-2 reaction.
语种英语
WOS记录号WOS:000265383200055
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141517
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore
4.Natl Univ Singapore, Dept Phys, Singapore 119260, Singapore
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GB/T 7714
Sun, Zhigang,Lin, Xin,Lee, Soo-Y,et al. A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O-2 Reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(16):4145-4154.
APA Sun, Zhigang,Lin, Xin,Lee, Soo-Y,&Zhang, Dong H..(2009).A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O-2 Reaction.JOURNAL OF PHYSICAL CHEMISTRY A,113(16),4145-4154.
MLA Sun, Zhigang,et al."A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O-2 Reaction".JOURNAL OF PHYSICAL CHEMISTRY A 113.16(2009):4145-4154.
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