DICP OpenIR
Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates
Zhao, Hailin1,2,3,4,5; Hu, Xixi5; Xie, Daiqian5; Sun, Zhigang1,2,3,4
Corresponding AuthorHu, Xixi(xxhu@nju.edu.cn) ; Sun, Zhigang(zsun@dicp.ac.cn)
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2018-11-07
ISSN0021-9606
DOI10.1063/1.5042066
Volume149Issue:17Pages:16
Funding ProjectNational Natural Science Foundation of China[21733006] ; National Natural Science Foundation of China[21222308] ; National Natural Science Foundation of China[21103187] ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordWAVE-PACKET METHOD ; POTENTIAL-ENERGY SURFACE ; DISCRETE VARIABLE REPRESENTATION ; KOHN VARIATIONAL PRINCIPLE ; SCATTERING CALCULATIONS ; SCHRODINGER-EQUATION ; REACTION DYNAMICS ; SPLIT OPERATOR ; CHEMICAL-REACTIONS ; 3 DIMENSIONS
AbstractWe present theory for calculating state-to-state differential cross sections (DCS) of triatomic reactive scattering in hyperspherical coordinates using a quantum wavepacket method. The adiabatically adjusting, principal axes hyperspherical coordinates proposed by Pack and Parker [J. Chem. Phys. 87, 3888 (1987)] are applied, which deal with all arrangement channels equivalently, allowing the analysis of the products in all three arrangement channels with one main propagation. The propagated wavepacket is analyzed by projecting it onto the product ro-vibrational states at a fixed, asymptotic radius, R, of the corresponding Jacobi coordinates; thus, the channel-specified S-matrix elements can be calculated by matching the projections with the boundary conditions in the Jacobi coordinates. For numerical demonstrations, state-to-state DCS of the H + HD (v(0) = 0, j(0) = 0) reaction and state-to-state reaction probabilities of the O + O-2 (v(0) = 0, j(0) = 0) reaction and the F + HCl (v(0) = 0, j(0) = 0) -> HF + Cl reaction for zero total angular momentum are presented. The second order split operator method and the Chebyshev polynomial expansion method were applied to propagate the wavefunction. The relative numerical efficiencies for calculating the state-to-state information of triatomic reactive scattering using the hyperspherical coordinate and the reactant Jacobi coordinate are discussed. Published by AIP Publishing.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences
WOS IDWOS:000449558000005
PublisherAMER INST PHYSICS
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166627
Collection中国科学院大连化学物理研究所
Corresponding AuthorHu, Xixi; Sun, Zhigang
Affiliation1.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.Univ Sci & Technol China, Ctr Adv Chem Phys, 96 Jinzhai Rd, Hefei 230026, Anhui, Peoples R China
4.Univ Sci & Technol China, Frontier Ctr Quantum Sci & Technol 2011, 96 Jinzhai Rd, Hefei 230026, Anhui, Peoples R China
5.Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Jiangsu, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Hailin,Hu, Xixi,Xie, Daiqian,et al. Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates[J]. JOURNAL OF CHEMICAL PHYSICS,2018,149(17):16.
APA Zhao, Hailin,Hu, Xixi,Xie, Daiqian,&Sun, Zhigang.(2018).Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates.JOURNAL OF CHEMICAL PHYSICS,149(17),16.
MLA Zhao, Hailin,et al."Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates".JOURNAL OF CHEMICAL PHYSICS 149.17(2018):16.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhao, Hailin]'s Articles
[Hu, Xixi]'s Articles
[Xie, Daiqian]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhao, Hailin]'s Articles
[Hu, Xixi]'s Articles
[Xie, Daiqian]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhao, Hailin]'s Articles
[Hu, Xixi]'s Articles
[Xie, Daiqian]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.