کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377230 | 1504335 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Direct ab initio molecular dynamics study on a SN2 reaction OHâ + CH3Cl â CH3OH + Clâ: Effect of non-zero impact parameter on the reaction dynamics
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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: Direct ab initio molecular dynamics study on a SN2 reaction OHâ + CH3Cl â CH3OH + Clâ: Effect of non-zero impact parameter on the reaction dynamics Direct ab initio molecular dynamics study on a SN2 reaction OHâ + CH3Cl â CH3OH + Clâ: Effect of non-zero impact parameter on the reaction dynamics](/preview/png/5377230.png)
چکیده انگلیسی
Direct ab initio molecular dynamics (MD) calculations have been applied to a SN2 reaction OHâ + CH3Cl â CH3OH + Clâ. The collision dynamics with non-zero impact parameters were treated in the present study, and the results are compared with the near collinear collision dynamics previously reported by us [H. Tachikawa, M. Igarashi, T. Ishibashi, J. Phys. Chem. A 106 (2002) 10977]. The collision energy was fixed to 25 kcal/mol. The product state distribution obtained for the non-zero impact parameter collision dynamics was slightly different from that of the collinear collision. The distribution of relative translational energy between products Clâ and CH3OH in the non-zero impact parameter collision dynamics was shifted to higher energy region from that of collinear collision. Also, it was found that the mean translational energy of the product has a maximum at non-zero impact parameter (b = 0.6-1.2 Ã
). The reaction mechanism is discussed on the basis of theoretical results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 324, Issues 2â3, 31 May 2006, Pages 639-646
Journal: Chemical Physics - Volume 324, Issues 2â3, 31 May 2006, Pages 639-646
نویسندگان
Hiroto Tachikawa, Manabu Igarashi,