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An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings

文献类型：期刊论文

作者Sun, Zhigang2,3,4,5; Zhao, Hailin1,2,3,4,5; Umer, Umair2,3,4,5; Hu, Xixi1; Xie, Daiqian1
刊名JOURNAL OF CHEMICAL PHYSICS
出版日期2019-04-07
卷号150期号:13页码:8
ISSN号0021-9606
DOI10.1063/1.5085651
通讯作者Hu, Xixi(xxhu@nju.edu.cn) ; Sun, Zhigang(zsun@dicp.ac.cn)
英文摘要A 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.
WOS关键词WAVE-PACKET METHOD ; DISCRETE VARIABLE REPRESENTATION ; PRODUCT DECOUPLING METHOD ; SCHRODINGER-EQUATION ; SPECTRAL DIFFERENCE ; SPLIT OPERATOR ; QUANTUM ; WAVEPACKET ; DYNAMICS ; LI+HF
资助项目National 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]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000463658900008
出版者AMER INST PHYSICS
资助机构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 ; 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
源URL[http://cas-ir.dicp.ac.cn/handle/321008/165570]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Sun, Zhigang; Hu, Xixi
作者单位1.Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Jiangsu, Peoples R China
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
4.Univ Sci & Technol China, Ctr Adv Chem Phys, 96 Jinzhai Rd, Hefei 230026, Peoples R China
5.Univ Sci & Technol China, 2011 Frontier Ctr Quantum Sci & Technol, 96 Jinzhai Rd, Hefei 230026, Peoples R China
推荐引用方式
GB/T 7714		 Sun, Zhigang,Zhao, Hailin,Umer, Umair,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 Sun, Zhigang,Zhao, Hailin,Umer, Umair,Hu, Xixi,&Xie, Daiqian.(2019).An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings.JOURNAL OF CHEMICAL PHYSICS,150(13),8.
MLA Sun, Zhigang,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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来源：大连化学物理研究所

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