Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates
文献类型：期刊论文
| 作者 | Zhao, Hailin1,2,3,4,5; Hu, Xixi5; Xie, Daiqian5; Sun, Zhigang1,2,3,4 |
| 刊名 | Journal of chemical physics
 |
| 出版日期 | 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. |
| 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 |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000449558000005 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373070 |
| 专题 | 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, 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 |
| 推荐引用方式 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. |
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来源：大连化学物理研究所
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