کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377212 | 1504335 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A barrier-free atom-molecule reaction: FÂ +Â HONO
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The reaction of F(2P) with nitrous acid has been studied theoretically using ab initio quantum chemistry methods and transition state theory. The potential energy surface was calculated at the CCSD(T)/cc-pVTZ and QCISD(T)/cc-pVTZ (single-point) levels using the UMP2/6-311++G(d,p) optimized structures. Various possible reaction pathways including the direct H-abstraction reaction and three kinds of addition reactions are considered. Among them, the most feasible pathway should be the F atom abstracting hydrogen of cis-HONO directly, leading to the products P1 HFÂ +Â NO2. The other reaction pathways are less competitive due to thermodynamical or kinetic factors. Furthermore, our calculation results show that, in terms of potential energy surface, the title reaction involves all the main features of HÂ +Â HONO reaction. However, the mechanisms of F with HONO are more complicated than those of HÂ +Â HONO. The reaction heats of formation calculated are in good agreement with that obtained experimentally. It will provide useful information for understanding the mechanism of F atom reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 324, Issues 2â3, 31 May 2006, Pages 474-482
Journal: Chemical Physics - Volume 324, Issues 2â3, 31 May 2006, Pages 474-482
نویسندگان
Cai-Yun Geng, Ji-Lai Li, Xu-Ri Huang, Chia-Chung Sun,