globalchange  > 气候变化事实与影响
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

Files in This Item:

There are no files associated with this item.


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
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Tang Y]'s Articles
[, Sun H]'s Articles
[, Sun J]'s Articles
百度学术
Similar articles in Baidu Scholar
[Tang Y]'s Articles
[, Sun H]'s Articles
[, Sun J]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Tang Y]‘s Articles
[, Sun H]‘s Articles
[, Sun J]‘s Articles
Related Copyright Policies
Null
收藏/分享
所有评论 (0)
暂无评论
 

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.