کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375356 | 1389320 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical insight into stereodynamics of the O(1D) + H2 (v = 0-3, j = 0) â OH + H reaction: A quasiclassical trajectory (QCT) study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical insight into stereodynamics of the O(1D) + H2 (v = 0-3, j = 0) â OH + H reaction: A quasiclassical trajectory (QCT) study Theoretical insight into stereodynamics of the O(1D) + H2 (v = 0-3, j = 0) â OH + H reaction: A quasiclassical trajectory (QCT) study](/preview/png/5375356.png)
چکیده انگلیسی
In this work, the reaction O(1D) + H2 â OH + H has been theoretically studied using the quasiclassical trajectory (QCT) method developed by Han and co-workers. All the quasiclassical trajectory calculations are performed on the DK (Dobbyn and Knowles) potential energy surface (PES). The vector correlation information on the reaction O(1D) + H2 â OH + H has been obtained. It has been demonstrated that the product alignment is sensitive to the reactant vibrational quantum number (v) at collision energy of 19 kcal/mol. Moreover, with increasing the value of v, backward scattering becomes weaker and forward scattering becomes stronger.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 365, Issue 3, 26 November 2009, Pages 158-163
Journal: Chemical Physics - Volume 365, Issue 3, 26 November 2009, Pages 158-163
نویسندگان
Tian-Yun Chen, Wei-Ping Zhang, Xin-Qiang Wang, Guang-Jiu Zhao,