DOI: 10.1016/j.atmosenv.2014.04.045
Scopus记录号: 2-s2.0-84899862684
论文题名: Theoretical study on mechanisms and pathways of the CF3O2+ClO reaction
作者: Tang Y ; , Sun H ; , Sun J ; , Zhang Y ; , Wang R
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2014
卷: 92 起始页码: 367
结束页码: 375
语种: 英语
英文关键词: Atmospheric reaction
; Chlorinemonoxide
; Photolysis
Scopus关键词: Quantum chemistry
; Atmospheric conditions
; Atmospheric reactions
; Chlorinemonoxide
; Dominant product
; Quantum chemistry methods
; Reaction pathways
; Theoretical study
; Time dependent density functional theory
; Photolysis
; peroxy radical
; article
; chemical reaction
; mathematical analysis
; mathematical computing
; photolysis
; potential energy surface
; priority journal
; quantum chemistry
; reaction analysis
; stratosphere
; theoretical study
; troposphere
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: The mechanisms and reaction pathways for the atmospheric CF3O2+ClO reaction have been investigated by quantum chemistry methods. The CCSD(T)/6-311++G(2d,2p)//B3LYP/6-311++G(d,p) results show that only the singlet potential energy surface (PES) is of importance for the title reaction, and the dominant products included CF3OOOCl and CF3O+ClOO under the normal atmospheric conditions (T<300K). While other products such as CF3OClO2, CF3OOClO, CF3O+OClO and CF2O+FClO2 are negligible. TDDFT (Time Dependent Density Functional Theory) calculations indicate that CF3OOClO and CF3OClO2 will undergo photolysis in the troposphere, and CF3OOOCl will photolyze in the stratosphere. © 2014 Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/81272
Appears in Collections: 气候变化事实与影响
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作者单位: School of Environmental and Municipal Engineering, Qingdao Technological University, Fushun Road 11, Qingdao, Shandong 266033, China; College of Chemistry and Environmental Engineering, Hubei Normal University, Cihu Road 11, Huangshi, Hubei 435002, China; Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, China
Recommended Citation:
Tang Y,, Sun H,, Sun J,et al. Theoretical study on mechanisms and pathways of the CF3O2+ClO reaction[J]. Atmospheric Environment,2014-01-01,92