DICP OpenIR
Subject Area物理化学
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, Yaqin1,2; Sun, Zhigang1,2; Jiang, Bin3; Xie, Daiqian4; Dawes, Richard5; Guo, Hua3; Sun ZG(孙志刚); RichardDawes; Guo H(郭华)
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2014-08-28
DOI10.1063/1.4894069
Volume141Issue:8Pages:081102
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; MASS-INDEPENDENT FRACTIONATION ; DEPENDENT WAVE-PACKET ; CONFIGURATION-INTERACTION CALCULATIONS ; ISOTOPE-EXCHANGE-REACTION ; TEMPERATURE-DEPENDENCE ; REACTIVE SCATTERING ; METASTABLE STATES ; RATE CONSTANTS ; OZONE
AbstractThe 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.
Language英语
WOS IDWOS:000341987600002
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/144294
Collection中国科学院大连化学物理研究所
Corresponding AuthorSun ZG(孙志刚); RichardDawes; Guo H(郭华)
Affiliation1.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
Recommended Citation
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.,...&郭华.(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.
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