کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395379 | 1505662 | 2011 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stereodynamics study of the C(3P) + OH(X2Î ) â CO(X1Σ+) + H(2S) reaction using a quasiclassical trajectory method
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Quasiclassical trajectory (QCT) calculations have been performed to study the stereodynamics of the reaction C(3P) + OH(X2Î ) â CO(X1Σ+) + H(2S) using a recent ab initio potential energy surface on the ground electronic state X2Aâ² of COH. The cross section and reaction probability are calculated and found to be consistent with the quantum mechanical (QM) results for collision energy above 1 kcal/mol. The product rotational polarization is investigated over a wide range of collision energy (1-46 kcal/mol) and on the rovibration state of OH(v = 0-2, j = 0-10). It is found that the product rotational polarizations on different initial conditions (Ecol = 1-46 kcal/mol, v = 0-2, j = 0-10) are qualitatively similar with the product rotational angular momentum mainly aligned perpendicular to the reaction plane. However, the degree of polarization is significantly changed in quantity under different initial conditions. This phenomenon is discussed in detail in this paper. We also carefully analyzed the alignment parameter ãP2(jâ²Â â
 k)ã, the disposal of total angular momentum and the reaction mechanism to explain the polarization behavior of the product rotational angular momentum.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 306-313
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 306-313
نویسندگان
Yijue Ding, Ying Shi,