Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations
文献类型：期刊论文
| 作者 | Sun, Zhigang2,3,4; Lee, Soo-Y.4; Guo, Hua1; Zhang, Dong H.2,3 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2009-05-07 |
| 卷号 | 130期号:17页码:174102-1-174102- 11 |
| 关键词 | Chebyshev approximation deuterium fluorine hydrogen hydrogen compounds molecule-molecule reactions oxygen probability reaction kinetics theory |
| 产权排序 | 1;1 |
| 通讯作者 | 郭华 ; 张东辉 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 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 |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000266263100004 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/102649]  |
| 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 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Sun, Zhigang,Lee, Soo-Y.,Guo, Hua,&Zhang, Dong H..(2009).Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations.journal of chemical physics,130(17),174102-1-174102- 11. |
| MLA | Sun, Zhigang,et al."Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations".journal of chemical physics 130.17(2009):174102-1-174102- 11. |
入库方式： OAI收割
来源：大连化学物理研究所
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