کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591028 | 1507005 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The reaction of linear form carbon cluster C3 molecules in their 1Σ ground state with NO (X2Π) radicals is explored theoretically to investigate the formation of hitherto undetected NCCCO molecules in the interstellar medium via a neutral-neutral reaction. The doublet potential energy surface is worked out by the ab initio MO calculations at the CCSD(T)/cc-pVTZ//B3LYP/6-311G(d,p)+ZPE level of theory. It is shown that the main pathway of the C3(1Σ)+NO(X2Π) reaction involves the N-atom of NO attacking the side C-atom of the 1C3 molecule first to form the adduct CCCNO, followed by the N-shift to give I6 CCNCO, and then to the main products P1 (CCN+CO). Alternatively, I6 can be converted via the N-shift again to I9 (CN)CCO, and then it leads to the minor products P2 (CNC+CO) and P3 NCCCO. Since the three pathways have zero threshold energy and proceed via strongly bound energized complexes, they should possess the character of negative temperature dependence, and might be quite rapid even at very low temperature. The reaction represents facile neutral-neutral pathways to produce hitherto undetected CCN, CNC and NCCCO molecules in interstellar environments.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1â3, 7 October 2005, Pages 207-215
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1â3, 7 October 2005, Pages 207-215
نویسندگان
Ji-lai Li, Xu-ri Huang, Hong-tao Bai, Cai-yun Geng, Guang-tao Yu, Chia-chung Sun,