Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients

	Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients
	Li, Yaqin 1,2; Sun, Zhigang 1,2; Jiang, Bin 3; Xie, Daiqian 4; Dawes, Richard 5; Guo, Hua 3
刊名	journal of chemical physics
	2014-08-28
卷号	141 期号:8 页码:081102
通讯作者	孙志刚 ; richarddawes ; 郭华
英文摘要	the kinetics and dynamics of several o + o-2 isotope exchange reactions have been investigated on a recently determined accurate global o-3 potential energy surface using a time-dependent wave packet method. the agreement between calculated and measured rate coefficients is significantly improved over previous work. more importantly, the experimentally observed negative temperature dependence of the rate coefficients is for the first time rigorously reproduced theoretically. this negative temperature dependence can be attributed to the absence in the new potential energy surface of a submerged "reef" structure, which was present in all previous potential energy surfaces. in addition, contributions of rotational excited states of the diatomic reactant further accentuate the negative temperature dependence. (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]	potential-energy surface ; mass-independent fractionation ; dependent wave-packet ; configuration-interaction calculations ; isotope-exchange-reaction ; temperature-dependence ; reactive scattering ; metastable states ; rate constants ; ozone
收录类别	SCI
语种	英语
WOS记录号	WOS:000341987600002
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/144294]
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, Liaoning, Peoples R China 2.Univ Sci & Technol China, Ctr Adv Chem Phys, Hefei 230026, Peoples R China 3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 4.Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China 5.Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA
推荐引用方式 GB/T 7714	Li, Yaqin,Sun, Zhigang,Jiang, Bin,et al. Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients[J]. journal of chemical physics,2014,141(8):081102.
APA	Li, Yaqin,Sun, Zhigang,Jiang, Bin,Xie, Daiqian,Dawes, Richard,&Guo, Hua.(2014).Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients.journal of chemical physics,141(8),081102.
MLA	Li, Yaqin,et al."Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients".journal of chemical physics 141.8(2014):081102.