Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

	Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations
	Sun, Zhigang 2,3,4; Lee, Soo-Y.4; Guo, Hua 1; Zhang, Dong H.2,3
刊名	journal of chemical physics
	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
通讯作者	郭华 ; 张东辉
产权排序	1;1
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
内容类型	期刊论文
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.