Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates

doi:10.1063/1.5042066

	Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates
	Xie, Daiqian 2; Zhao, Hailin 1,2,3,4,5; Hu, Xixi 2; Sun, Zhigang 1,3,4,5
刊名	JOURNAL OF CHEMICAL PHYSICS
	2018-11-07
卷号	149 期号:17 页码:16
ISSN号	0021-9606
DOI	10.1063/1.5042066
通讯作者	Hu, Xixi(xxhu@nju.edu.cn) ; Sun, Zhigang(zsun@dicp.ac.cn)
英文摘要	We 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.
资助项目	National 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
WOS关键词	WAVE-PACKET METHOD ; POTENTIAL-ENERGY SURFACE ; DISCRETE VARIABLE REPRESENTATION ; KOHN VARIATIONAL PRINCIPLE ; SCATTERING CALCULATIONS ; SCHRODINGER-EQUATION ; REACTION DYNAMICS ; SPLIT OPERATOR ; CHEMICAL-REACTIONS ; 3 DIMENSIONS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000449558000005
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
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166626]
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	Hu, Xixi; Sun, Zhigang
作者单位	1.Chinese Acad Sci, Ctr Theoret Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Jiangsu, Peoples R China 3.Univ Sci & Technol China, Frontier Ctr Quantum Sci & Technol 2011, 96 Jinzhai Rd, Hefei 230026, Anhui, Peoples R China 4.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 5.Univ Sci & Technol China, Ctr Adv Chem Phys, 96 Jinzhai Rd, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Xie, Daiqian,Zhao, Hailin,Hu, Xixi,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	Xie, Daiqian,Zhao, Hailin,Hu, Xixi,&Sun, Zhigang.(2018).Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates.JOURNAL OF CHEMICAL PHYSICS,149(17),16.
MLA	Xie, Daiqian,et al."Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates".JOURNAL OF CHEMICAL PHYSICS 149.17(2018):16.