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题名: Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations
作者: Sun, Zhigang2, 3, 4;  Lee, Soo-Y.4;  Guo, Hua1;  Zhang, Dong H.2, 3
通讯作者: 郭华 ;  张东辉
关键词: Chebyshev approximation ;  deuterium ;  fluorine ;  hydrogen ;  hydrogen compounds ;  molecule-molecule reactions ;  oxygen ;  probability ;  reaction kinetics theory
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2009-05-07
DOI: 10.1063/1.3126363
卷: 130, 期:17, 页:174102-1-174102- 11
收录类别: SCI
文章类型: Review
部门归属: 11
项目归属: 1102
产权排名: 1;1
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 detailed comparison of the time-dependent wave packet method using the split operator propagator and recently introduced Chebyshev real wave packet approach for calculating reactive scattering processes is reported. As examples, the state-to-state differential cross sections of the H+H(')D(v(0)=0,j(0)=1)-> H(')D+H/H(')H+D reaction, the state-to-state reaction probabilities of the (16)O+(35)O(2) (v(0)=0,j(0)=0)->(17)O+(16)O(18)O/(18)O+(16)O(17)O reaction, the H+O(2)-> O+HO reaction, and the F+HD -> HF+D reaction are calculated, using an efficient reactant-coordinate-based method on an L-shape grid which allows the extraction of the state-to-state information of the two product channels simultaneously. These four reactions have quite different dynamic characteristics and thus provide a comprehensive picture of the relative advantages of these two propagation methods for describing reactive scattering dynamics. The results indicate that the Chebyshev real wave packet method is typically more accurate, particularly for reactions dominated by long-lived resonances. However, the split operator approach is often more cost effective, making it a method of choice for fast reactions. In addition, our results demonstrate accuracy of the reactant-coordinate-based method for extracting state-to-state information.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  INTEGRAL CROSS-SECTIONS ;  STORAGE FILTER DIAGONALIZATION ;  DEPENDENT SCHRODINGER-EQUATION ;  COMPLEX ABSORBING POTENTIALS ;  PRODUCT DECOUPLING METHOD ;  MANY-BODY EXPANSION ;  F+H-2 REACTION ;  EXCHANGE-REACTION ;  RATE CONSTANTS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000266263100004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102649
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.Univ New Mexico, Dept Chem & Biol Chem, Albuquerque, NM 87131 USA
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.Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore

Recommended Citation:
Sun, Zhigang,Lee, Soo-Y.,Guo, Hua,et al. Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130(17):174102-1-174102- 11.
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