Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets

	Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets
	Zhao, Bin 1,2,3; Sun, Zhigang 1,2; Guo, Hua 3
刊名	journal of chemical physics
	2014-06-21
卷号	140 期号:23 页码:234110
通讯作者	孙志刚 ; 郭华
英文摘要	a recently proposed transition-state wave packet method [r. welsch, f. huarte-larranaga, and u. manthe, j. chem. phys. 136, 064117 (2012)] provides an efficient and intuitive framework to study reactive quantum scattering at the state-to-state level. it propagates a few transition-state wave packets, defined by the eigenfunctions of the low-rank thermal flux operator located near the transition state, into the asymptotic regions of the reactant and product arrangement channels separately using the corresponding jacobi coordinates. the entire s-matrix can then be assembled from the corresponding flux-flux cross-correlation functions for all arrangement channels. since the transition-state wave packets can be defined in a relatively small region, its transformation into either the reactant or product jacobi coordinates is accurate and efficient. furthermore, the grid/basis for the propagation, including the maximum helicity quantum number k, is much smaller than that required in conventional wave packet treatments of state-to-state reactive scattering. this approach is implemented for atom-diatom reactions using a time-dependent wave packet method and applied to the h + d-2 reaction with all partial waves. excellent agreement with benchmark integral and differential cross sections is achieved. (c) 2014 aip publishing llc.
学科主题	物理化学
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]	cumulative reaction probability ; time-dependent hartree ; discrete variable representation ; thermal rate constants ; chemical-reactions ; bimolecular reactions ; schrodinger-equation ; quantum scattering ; eigenvalue problem ; reaction-rates
收录类别	SCI
语种	英语
WOS记录号	WOS:000337886200013
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/144293]
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.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
推荐引用方式 GB/T 7714	Zhao, Bin,Sun, Zhigang,Guo, Hua. Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets[J]. journal of chemical physics,2014,140(23):234110.
APA	Zhao, Bin,Sun, Zhigang,&Guo, Hua.(2014).Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets.journal of chemical physics,140(23),234110.
MLA	Zhao, Bin,et al."Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets".journal of chemical physics 140.23(2014):234110.