Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5377016 | Chemical Physics | 2006 | 5 Pages |
Abstract
The potential energy surface for the CF3O2Â +Â OH reaction has been theoretically investigated using the DFT (B3LYP/6-311G(d,p)) level of theory. Both singlet and triplet potential energy surfaces are investigated. The reaction mechanism on the triplet surface is simple. However, the reaction mechanism on the singlet surface is more complicated. It is revealed that the formation of CF3OÂ +Â HO2 is the dominant channel on the triplet surface. The potential energy surface (PES) for this reaction has been given according to the relative energies calculated at the DFT/B3LYP/6-311G(d,p) level. Because this reaction involves both triplet and singlet states, triplet-singlet intersystem crossing (ISC) crossing also have been investigated in this paper.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Benni Du, Weichao Zhang,