State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method

	State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method
	Xie, Wenbo 1,2; Liu, Lan 1,2; Sun, Zhigang 1,2; Guo, Hua 3; Dawes, Richard 4
刊名	journal of chemical physics
	2015-02-14
卷号	142 期号:6
英文摘要	the title isotope exchange reaction was studied by converged time-dependent wave packet calculations, where an efficient 4th order split operator was applied to propagate the initial wave packet. state-to-state differential and integral cross sections up to the collision energy of 0.35 ev were obtained with o-32(2) in the hypothetical j(0) = 0 state. it is discovered that the differential cross sections are largely forward biased in the studied collision energy range, due to the fact that there is a considerable part of the reaction occurring with large impact parameter and short lifetime relative to the rotational period of the intermediate complex. the oscillations of the forward scattering amplitude as a function of collision energy, which result from coherent contribution of adjacent resonances, may be a sensitive probe for examining the quality of the underlying potential energy surface. a good agreement between the theoretical and recent experimental integral and differential cross sections at collision energy of 7.3 kcal/mol is obtained. however, the theoretical results predict slightly too much forward scattering and colder rotational distributions than the experimental observations at collision energy of 5.7 kcal/mol. (c) 2015 aip publishing llc.
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 ; wave-packet method ; exchange-reaction ; rate coefficients ; dissociation threshold ; schrodinger-equation ; isotope dependence ; ozone complexes ; split operator ; scattering
收录类别	SCI
语种	英语
WOS记录号	WOS:000349847000028
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146026]
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 4.Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA
推荐引用方式 GB/T 7714	Xie, Wenbo,Liu, Lan,Sun, Zhigang,et al. State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method[J]. journal of chemical physics,2015,142(6).
APA	Xie, Wenbo,Liu, Lan,Sun, Zhigang,Guo, Hua,&Dawes, Richard.(2015).State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method.journal of chemical physics,142(6).
MLA	Xie, Wenbo,et al."State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method".journal of chemical physics 142.6(2015).