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题名: A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions
作者: Zhao, Bin1;  Sun, Zhigang2, 3;  Guo, Hua1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-11-14
DOI: 10.1063/1.4966966
卷: 145, 期:18
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
英文摘要: A new algorithm is proposed to compute quantum mechanically state-to-state differential cross sections for reactions involving four atoms in full dimensionality. This algorithm, which is based on the propagation of an initial state specific wave packet exclusively in reactant coordinates, extracts the S-matrix elements in the product channel by first interpolating the time-dependent wave packet using a collocation method at selected time intervals on the product coordinate grid and then projecting out the contributions of all final product states. This approach is efficient and accurate, particularly for reactions that are dominated by a product well or long-range interactions. Validation of this approach is demonstrated for the H-2 + OH -> H + H2O reaction. Published by AIP Publishing.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  WAVE-PACKET METHOD ;  DISCRETE VARIABLE REPRESENTATION ;  PRODUCT DECOUPLING EQUATIONS ;  SCHRODINGER-EQUATION ;  REACTION DYNAMICS ;  SCATTERING CALCULATIONS ;  REACTION PROBABILITIES ;  BIMOLECULAR REACTIONS ;  QUANTUM CALCULATION
语种: 英语
WOS记录号: WOS:000388616100009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150412
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Zhao, Bin,Sun, Zhigang,Guo, Hua. A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(18).
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