کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376437 | 1504321 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the stereodynamics of the reactions of Dâ + H2 â Hâ + HD and Hâ + D2 â Dâ + HD
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The product rotational polarization of the ion-molecule reactions of Dâ + H2 â Hâ + HD and Hâ + D2 â Dâ + HD has been calculated by means of the quasi-classical trajectory method on a potential energy surface (PES) constructed by Panda and Sathyamurthy [J. Chem. Phys. 121, 9343 (2004)]. Comparing the dynamics of Dâ + H2 â Hâ + HD with Hâ + D2 â Dâ + HD, four polarization dependent generalized differential cross-sections (2Ï/Ï)(dÏ00/dÏt), (2Ï/Ï)(dÏ20/dÏt), (2Ï/Ï)(dÏ22+/dÏt), (2Ï/Ï)(dÏ21â/dÏt) have been presented in the center of mass frame, respectively. The distribution of dihedral angle p(Ïr), the distribution of angle between k and jâ², p(θr), and the angular distribution of product rotational vectors in the form of polar plots in θr and Ïr are calculated as well. A pronounced isotopic effect is also revealed. It may be ascribed to the significant difference of the effective potential barrier height or the difference of the mass factor in the two reactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 337, Issues 1â3, 16 August 2007, Pages 93-98
Journal: Chemical Physics - Volume 337, Issues 1â3, 16 August 2007, Pages 93-98
نویسندگان
Wen Liang Li, Mei Shan Wang, Chuanlu Yang, Wenwang Liu, Chao Sun, Tingqi Ren,