کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5377016 1389377 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio quantum chemical studies on the reactions of CF3O2 with OH
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio quantum chemical studies on the reactions of CF3O2 with OH
چکیده انگلیسی
The potential energy surface for the CF3O2 + 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 CF3O + 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 327, Issue 1, 21 August 2006, Pages 10-14
نویسندگان
, ,