Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6339388 | Atmospheric Environment | 2014 | 9 Pages |
Abstract
The mechanisms and reaction pathways for the atmospheric CF3O2Â +Â 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 CF3OÂ +Â ClOO under the normal atmospheric conditions (TÂ <Â 300Â K). While other products such as CF3OClO2, CF3OOClO, CF3OÂ +Â OClO and CF2OÂ +Â 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.
Keywords
Related Topics
Physical Sciences and Engineering
Earth and Planetary Sciences
Atmospheric Science
Authors
Yizhen Tang, Haofen Sun, Jingyu Sun, Yunju Zhang, Rongshun Wang,