کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418747 | 1506954 | 2007 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
OHÂ +Â HONO reaction: A theoretical study
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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 OH radical with nitrous acid HONO is investigated by ab initio quantum chemistry methods. The doublet potential energy surfaces are calculated at the CCSD(T)/aug-cc-pVDZ//UMP2/6-311++G(d,p) levels. Various possible reaction pathways are considered. Among them, the most feasible pathway should be the OH radical attacking on the hydrogen of cis-HONO to form a 6-member-ring complex C2 barrierlessly, followed by the indirect hydrogen abstraction transition state TSabsC2-C6I to form a weakly bound complex C6, giving rise to the educts P1 H2OÂ +Â NO2. Because all of the complexes, transition state, and products involved in the feasible pathway lie below the reactants, the title reaction is expected to be rapid, which in good agreement experiment. The present study may be helpful for probing the mechanisms of the HONO reactions and understanding the atmospheric chemistry.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 847, Issues 1â3, 20 December 2007, Pages 10-22
Journal: Journal of Molecular Structure: THEOCHEM - Volume 847, Issues 1â3, 20 December 2007, Pages 10-22
نویسندگان
De-Quan Wang, Ji-Lai Li, Xu-Ri Huang, Cai-Yun Geng, Chia-Chung Sun,