کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416263 | 1506883 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quasi-classical trajectory calculation of the chemical reaction Sr+CH3Br
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this paper, we carried out the calculations to study the dynamics properties of Sr+CH3Br reaction system by using quasi-classical trajectory (QCT) method, based on the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES). We have obtained the vibrational distribution, rotational distribution, reaction cross section and the product rotational alignments. The calculated rotational alignments are in good agreement with the experimental ones [3]. When the collision energy is 0.57 eV, the peak values of the vibrational and rotational distributions are located at v = 7 and j = 70, respectively. The reaction cross sections decrease with the increasing collision energy when the collision energy changes from 0.1 to 1.0 eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 962, Issues 1â3, 30 December 2010, Pages 56-61
Journal: Journal of Molecular Structure: THEOCHEM - Volume 962, Issues 1â3, 30 December 2010, Pages 56-61
نویسندگان
Wen Wen Xia, Li Yao, Baojiu Chen,