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题名: Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H-2/D-2 + OH -> H/D + H2O/HOD
作者: Zhao, Bin1;  Sun, Zhigang2, 3;  Guo, Hua1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-10-21
DOI: 10.1063/1.4898100
卷: 141, 期:15
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: This work is concerned with the calculation of state-to-state S-matrix elements for four-atom reactions using a recently proposed method based on the quantum transition-state theory. In this approach, the S-matrix elements are computed from the thermal flux cross-correlation functions obtained in both the reactant and product arrangement channels. Since transition-state wave packets are propagated with only single arrangement channels, the bases/grids required are significantly smaller than those needed in state-to-state approaches based on a single set of scattering coordinates. Furthermore, the propagation of multiple transition-state wave packets can be carried out in parallel. This method is demonstrated for the H-2/D-2 + OH -> H/D + H2O/HOD reactions (J = 0) and the reaction probabilities are in excellent agreement with benchmark results. (C) 2014 AIP Publishing LLC.
关键词[WOS]: CUMULATIVE REACTION PROBABILITY ;  DISCRETE VARIABLE REPRESENTATION ;  THERMAL RATE CONSTANTS ;  BIMOLECULAR REACTIONS ;  REACTION DYNAMICS ;  QUANTUM DYNAMICS ;  6 DIMENSIONS ;  SCATTERING CALCULATIONS ;  CHEMICAL-REACTIONS ;  H-2+OH REACTION
语种: 英语
WOS记录号: WOS:000344346000014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143191
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.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhao, Bin,Sun, Zhigang,Guo, Hua. Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H-2/D-2 + OH -> H/D + H2O/HOD[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(15).
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