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题名: Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates
作者: Sun, Zhigang1, 2, 3;  Guo, Hua4;  Zhang, Dong H.1, 2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2010-02-28
DOI: 10.1063/1.3328109
卷: 132, 期:8
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 S-matrix for a scattering system provides the most detailed information about the dynamics. In this work, we discuss the calculation of S-matrix elements for the A+BC -> AB+C, AC+B type reaction. Two methods for extracting S-matrix elements from a single wave packet in reactant Jacobi coordinates are reviewed and compared. Both methods are capable of extracting the state-to-state attributes for both product channels from a single wave packet propagation. It is shown through the examples of H+HD, Cl+H(2), and H+HCl reactions that such reactant coordinate based methods are easy to implement, numerically efficient, and accurate. Additional efficiency can be gained by the use of a L-shaped grid with two-dimensional fast Fourier transform. (C) 2010 American Institute of Physics. [doi:10.1063/1.3328109]
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  DIFFERENTIAL CROSS-SECTIONS ;  QUANTUM-MECHANICAL CALCULATION ;  MOLECULAR-BEAM EXPERIMENTS ;  SPIN-ORBIT REACTIVITY ;  THERMAL RATE-CONSTANT ;  REACTION PROBABILITIES ;  REACTION DYNAMICS ;  EXCITATION-FUNCTION ;  INSERTION REACTIONS
语种: 英语
WOS记录号: WOS:000275029200015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142016
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Duke Univ, Dept Chem, Durham, NC 27708 USA
4.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Recommended Citation:
Sun, Zhigang,Guo, Hua,Zhang, Dong H.. Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates[J]. JOURNAL OF CHEMICAL PHYSICS,2010,132(8).
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