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题名: High-order symplectic integration in quasi-classical trajectory simulation: Case study for 0(D-1)+H-2
作者: Zhang, X;  Han, KL
关键词: symplectic integration ;  O(D-1) + H-2 ;  insertion reaction ;  quasi-classical trajectory
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2006-07-01
DOI: 10.1002/qua.20929
卷: 106, 期:8, 页:1815-1819
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: Classical trajectory calculations for the O(D-1) + H-2 reaction system are employed to assess the effectiveness of the symplectic integrators. The sixth-order symplectic integrator has been found to be the most suitable method for the quasiclassical trajectory calculation of a long-lived complex-forming reaction system. In comparison with the traditional fourth-order Runge-Kutta initialized fourth-order Admas-Moulton-Hamming predictor-corrector integrator (RK4-AMH4), the sixth-order symplectic integrator is six times less computationally expensive and exhibits better energy conservation. (c) 2006 Wiley Periodicals, Inc.
关键词[WOS]: CONSTANTS ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000236983800012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140325
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, X,Han, KL. High-order symplectic integration in quasi-classical trajectory simulation: Case study for 0(D-1)+H-2[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2006,106(8):1815-1819.
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