کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375434 | 1504294 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the stereodynamics of the reactions O(1D)Â +Â H2, D2 and HD
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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 study of the stereodynamics of the reactions O(1D)Â +Â H2, D2 and HD Theoretical study of the stereodynamics of the reactions O(1D)Â +Â H2, D2 and HD](/preview/png/5375434.png)
چکیده انگلیسی
Calculations of the dynamics of the reactions O(1D) + H2 â OH + H, O(1D) + HD â OH + D, O(1D) + HD â OD + H and O(1D) + D2 â OD + D have been performed using the quasi-classical trajectory (QCT) method with symplectic integration. The theoretical calculations were carried out on the ground state 1Aâ² potential energy surfaces (PES) by Dobbyn and Knowles. The distributions of the dihedral angle P(Ïr), the angle between k and jâ², P(θr), and the product vibrational state are presented. The results show that the intermediate geometrical structures and lifetimes of the reactive collisions play a vital role in these reactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 364, Issues 1â3, 16 October 2009, Pages 46-50
Journal: Chemical Physics - Volume 364, Issues 1â3, 16 October 2009, Pages 46-50
نویسندگان
Yufang Liu, Yali Gao, Deheng Shi, Jinfeng Sun,