کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6679393 | 1427927 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio chemical kinetics for the reactions of HNCN with O(3P) and O2
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab initio chemical kinetics for the reactions of HNCN with O(3P) and O2 Ab initio chemical kinetics for the reactions of HNCN with O(3P) and O2](/preview/png/6679393.png)
چکیده انگلیسی
The kinetics and mechanisms of the reactions of cyanomidyl radical (HNCN) with oxygen atoms and molecules have been investigated by ab initio calculations with rate constant prediction. The doublet and quartet state potential energy surfaces (PESs) of the two reactions have been calculated by single-point calculations at the CCSD(T)/6-311+G(3df, 2p) level based on geometries optimized at the CCSD/6-311++G(d, p) level. The rate constants for various product channels of the two reactions in the temperature range of 300-3000Â K are predicted by variational transition state and RRKM theories. The predicted total rate constants of the O(3P)Â +Â HNCN reaction at 760Â Torr Ar pressure can be represented by the expressions ktotal (OÂ +Â HNCN)Â =Â 3.12Â ÃÂ 10â10Â ÃÂ Tâ0.05 exp (â37/T) cm3Â moleculeâ1Â sâ1 at TÂ =Â 300-3000Â K. The branching ratios of primary channels of the O(3P)Â +Â HNCN are predicted: k1 for producing the NOÂ +Â CNH accounts for 0.72-0.64, k2Â +Â k9 for producing the 3NHÂ +Â NCO accounts for 0.27-0.32, and k6 for producing the CNÂ +Â HNO accounts for 0.01-0.07 in the temperature range studied. Meanwhile, the predicted total rate constants of the O2Â +Â HNCN reaction at 760Â Torr Ar pressure can be represented by the expression, ktotal(O2Â +Â HNCN)Â =Â 2.10Â ÃÂ 10â16Â ÃÂ T1.28exp (â12200/T) cm3Â moleculeâ1Â sâ1 at TÂ =Â 300-3000Â K. The predicted branching ratio for k11Â +Â k13 producing HO2Â +Â 3NCN as the primary products accounts for 0.98-1.00 in the temperature range studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Proceedings of the Combustion Institute - Volume 32, Issue 1, 2009, Pages 99-106
Journal: Proceedings of the Combustion Institute - Volume 32, Issue 1, 2009, Pages 99-106
نویسندگان
Shucheng Xu, M.C. Lin,