کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395118 | 1392229 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quasi-classical trajectory study of the dynamics of the reaction F + DCl (v = 0, j = 0) â DF + Cl
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Quasi-classical trajectory study of the dynamics of the reaction F + DCl (v = 0, j = 0) â DF + Cl Quasi-classical trajectory study of the dynamics of the reaction F + DCl (v = 0, j = 0) â DF + Cl](/preview/png/5395118.png)
چکیده انگلیسی
Theoretical studies of the dynamics of the reaction F + DCl(v = 0, j = 0) â DF + Cl are performed with quasi-classical trajectory (QCT) method on a recently computed 12Aâ² ground-state surface reported by Deskevich et al. [33]. The calculated QCT reaction probabilities for total angular momentum J = 0 are in good agreement with earlier quantum wave packet results calculated by Sun et al. [35] over the collision energy range from 4 to 30 kcal/mol. The integral cross-sections as functions of collision energy are presented. The differential cross-sections are governed by the direct reaction dynamics that follow the minimum energy path at both low and high collision energies. The rotational angular momentum vectors jâ² of the product DF are not only aligned, but also oriented along the y-axis. The degrees of alignment and orientation of DF in reaction F + DCl(v = 0, j = 0) â DF + Cl differ from that of HF in reaction F + HCl(v = 0, j = 0) â HF + Cl. The differences in vector properties of DF in reaction F + DCl between that of HF in reaction F + HCl may be attributed to the difference in the mass factor in the two reactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 967, Issue 1, July 2011, Pages 19-25
Journal: Computational and Theoretical Chemistry - Volume 967, Issue 1, July 2011, Pages 19-25
نویسندگان
Shuhui Yin, Mingxing Guo, Hong Gao, Xuesong Xu, Lei Li,