کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418406 | 1506962 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Production of HNC from the CH(X2Î ) + NH(X3Σâ) reaction: Direct dynamics 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 production mechanism and dynamics of the HNC molecule from the radical-radical CHÂ +Â NH reaction on the lowest doublet potential energy surface has been theoretically studied using electronic structure calculations. We have applied a direct dynamics simulation technique at the B3LYP/6-311++G(d,p) level of theory. The accuracy of the B3LYP-level potential energy surface was systematically confirmed from the comparison to more accurate MRCI-level and CCSD(T)-level calculations. More than 250 classical trajectories were integrated and we have found that the CHÂ +Â NH reaction somewhat favors the HNCÂ +Â H production channel over the HCNÂ +Â H production despite that the energy level of HCNÂ +Â H is lower than that of HNCÂ +Â H. Detailed reaction mechanisms will be discussed on the basis of the trajectory results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 817, Issues 1â3, 1 September 2007, Pages 153-160
Journal: Journal of Molecular Structure: THEOCHEM - Volume 817, Issues 1â3, 1 September 2007, Pages 153-160
نویسندگان
Kenta Takahashi, Toshiyuki Takayanagi,