DICP OpenIR
Subject Area物理化学
Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method
Zhao, Bin1,2; Zhang, Dong-H1,2,3; Lee, Soo-Y4; Sun, Zhigang1,2,3; Sun ZG(孙志刚)
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2014-04-28
DOI10.1063/1.4872157
Volume140Issue:16Pages:164108
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordQUANTUM-MECHANICAL CALCULATION ; POTENTIAL-ENERGY SURFACE ; WAVE-PACKET APPROACH ; PLUS DIATOM SYSTEMS ; DIMENSIONAL QUANTUM ; RATE-CONSTANT ; REACTION PROBABILITIES ; BIMOLECULAR REACTION ; EXCHANGE-REACTIONS ; REACTION DYNAMICS
AbstractA 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.
Language英语
WOS IDWOS:000336047700015
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/144291
Collection中国科学院大连化学物理研究所
Corresponding AuthorSun ZG(孙志刚)
Affiliation1.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
GB/T 7714
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.
APA Zhao, Bin,Zhang, Dong-H,Lee, Soo-Y,Sun, Zhigang,&孙志刚.(2014).Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.JOURNAL OF CHEMICAL PHYSICS,140(16),164108.
MLA Zhao, Bin,et al."Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method".JOURNAL OF CHEMICAL PHYSICS 140.16(2014):164108.
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