DICP OpenIR
An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings
Zhao, Hailin1,2,3,4,5; Umer, Umair1,2,3,4; 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
2019-04-07
ISSN0021-9606
DOI10.1063/1.5085651
Volume150Issue:13Pages:8
Funding ProjectNational Natural Science Foundation of China[21733006] ; National Natural Science Foundation of China[21222308] ; National Natural Science Foundation of China[21825303] ; National Natural Science Foundation of China[21688102] ; Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences[XDB17010200]
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 ; DISCRETE VARIABLE REPRESENTATION ; PRODUCT DECOUPLING METHOD ; SCHRODINGER-EQUATION ; SPECTRAL DIFFERENCE ; SPLIT OPERATOR ; QUANTUM ; WAVEPACKET ; DYNAMICS ; LI+HF
AbstractA single set of coordinates, which is optimal for both asymptotic product and reactant, is difficult to find in a state-to-state reactive scattering calculation using the quantum wave packet method. An interaction-asymptotic region decomposition (IARD) method was proposed in this work to solve this "coordinate problem." In the method, the interaction region and asymptotic regions are applied with the local optimal coordinate system, i.e., hyperspherical and corresponding Jacobi coordinates. The IARD method is capable of efficiently and accurately accomplishing a calculation with a grid box for the Jacobi coordinate R extending several hundred bohrs for both reactant and product arrangements. We demonstrate the effectiveness of the IARD method with the reaction of H + HD, which is the simplest direct reaction, and F + HD, which is a typical reaction involving resonances with products of extremely slow translational energy and requires extremely long absorbing potential in all channels. Published under license 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:000463658900008
PublisherAMER INST PHYSICS
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165571
Collection中国科学院大连化学物理研究所
Corresponding AuthorHu, Xixi; Sun, Zhigang
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
3.Univ Sci & Technol China, Ctr Adv Chem Phys, 96 Jinzhai Rd, Hefei 230026, Peoples R China
4.Univ Sci & Technol China, 2011 Frontier Ctr Quantum Sci & Technol, 96 Jinzhai Rd, Hefei 230026, 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,Umer, Umair,Hu, Xixi,et al. An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings[J]. JOURNAL OF CHEMICAL PHYSICS,2019,150(13):8.
APA Zhao, Hailin,Umer, Umair,Hu, Xixi,Xie, Daiqian,&Sun, Zhigang.(2019).An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings.JOURNAL OF CHEMICAL PHYSICS,150(13),8.
MLA Zhao, Hailin,et al."An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings".JOURNAL OF CHEMICAL PHYSICS 150.13(2019):8.
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