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学科主题: 物理化学
题名: Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets
作者: Zhao, Bin1, 2, 3;  Sun, Zhigang1, 2;  Guo, Hua3
通讯作者: 孙志刚 ;  郭华
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-06-21
DOI: 10.1063/1.4883615
卷: 140, 期:23, 页:234110
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: A recently proposed transition-state wave packet method [R. Welsch, F. Huarte-Larranaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)] provides an efficient and intuitive framework to study reactive quantum scattering at the state-to-state level. It propagates a few transition-state wave packets, defined by the eigenfunctions of the low-rank thermal flux operator located near the transition state, into the asymptotic regions of the reactant and product arrangement channels separately using the corresponding Jacobi coordinates. The entire S-matrix can then be assembled from the corresponding flux-flux cross-correlation functions for all arrangement channels. Since the transition-state wave packets can be defined in a relatively small region, its transformation into either the reactant or product Jacobi coordinates is accurate and efficient. Furthermore, the grid/basis for the propagation, including the maximum helicity quantum number K, is much smaller than that required in conventional wave packet treatments of state-to-state reactive scattering. This approach is implemented for atom-diatom reactions using a time-dependent wave packet method and applied to the H + D-2 reaction with all partial waves. Excellent agreement with benchmark integral and differential cross sections is achieved. (C) 2014 AIP Publishing LLC.
关键词[WOS]: CUMULATIVE REACTION PROBABILITY ;  TIME-DEPENDENT HARTREE ;  DISCRETE VARIABLE REPRESENTATION ;  THERMAL RATE CONSTANTS ;  CHEMICAL-REACTIONS ;  BIMOLECULAR REACTIONS ;  SCHRODINGER-EQUATION ;  QUANTUM SCATTERING ;  EIGENVALUE PROBLEM ;  REACTION-RATES
语种: 英语
WOS记录号: WOS:000337886200013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144293
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Recommended Citation:
Zhao, Bin,Sun, Zhigang,Guo, Hua. Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(23):234110.
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