High-order symplectic integration in quasi-classical trajectory simulation: Case study for 0(D-1)+H-2

	High-order symplectic integration in quasi-classical trajectory simulation: Case study for 0(D-1)+H-2
	Zhang, X; Han, KL
刊名	international journal of quantum chemistry
	2006-07-01
卷号	106 期号:8 页码:1815-1819
关键词	symplectic integration O(D-1) + H-2 insertion reaction quasi-classical trajectory
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.
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
关键词[WOS]	constants ; dynamics
收录类别	SCI
语种	英语
WOS记录号	WOS:000236983800012
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140325]
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	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	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.
APA	Zhang, X,&Han, KL.(2006).High-order symplectic integration in quasi-classical trajectory simulation: Case study for 0(D-1)+H-2.international journal of quantum chemistry,106(8),1815-1819.
MLA	Zhang, X,et al."High-order symplectic integration in quasi-classical trajectory simulation: Case study for 0(D-1)+H-2".international journal of quantum chemistry 106.8(2006):1815-1819.