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学科主题: 物理化学
题名: Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method
作者: Zhao, Bin1, 2;  Zhang, Dong-H1, 2, 3;  Lee, Soo-Y4;  Sun, Zhigang1, 2, 3
通讯作者: 孙志刚
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-04-28
DOI: 10.1063/1.4872157
卷: 140, 期:16, 页:164108
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: A framework for quantum state-to-state integral and differential cross sections of triatomic reactive scattering using the Multi-Configuration Time-Dependent Hartree (MCTDH) method is introduced, where a modified version of the Heidelberg MCTDH package is applied. Parity of the system is adopted using only non-negative helicity quantum numbers, which reduces the basis set size of the single particle functions in angular degree of freedom almost by half. The initial wave packet is constructed in the space-fixed frame, which can accurately account for the centrifugal potential. By using the reactant-coordinate-based method, the product state-resolved information can be accurately extracted. Test calculations are presented for the H + H-2 reactive scattering. This work demonstrates the capability of the MCTDH method for extracting accurate state-to-state integral and differential cross sections. As an efficient scheme for high-dimensional problems, the MCTDH method may be promising for the study of product state-resolved cross sections for polyatomic reactive systems. (C) 2014 AIP Publishing LLC.
关键词[WOS]: QUANTUM-MECHANICAL CALCULATION ;  POTENTIAL-ENERGY SURFACE ;  WAVE-PACKET APPROACH ;  PLUS DIATOM SYSTEMS ;  DIMENSIONAL QUANTUM ;  RATE-CONSTANT ;  REACTION PROBABILITIES ;  BIMOLECULAR REACTION ;  EXCHANGE-REACTIONS ;  REACTION DYNAMICS
语种: 英语
WOS记录号: WOS:000336047700015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144291
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, Ctr Theoret & 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.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
4.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore

Recommended Citation:
Zhao, Bin,Zhang, Dong-H,Lee, Soo-Y,et al. Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(16):164108.
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