کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375799 | 1504304 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Modified potential energy surface and time-dependent wave packet dynamics study for Cl + CH4 â HCl + CH3 reaction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Based on the ab initio results of reactants, products and saddle point at the CCSD(T)/aug-cc-pvtz level, a modified analytical potential energy surface (PES) for Cl + CH4 â HCl + CH3 reaction is calibrated. In this process, the geometries and vibrational frequencies of the reactants, the products and the saddle point are adjusted, and the experimental rate constants are also emphasized. Then discussions are involved concerning some characters of the present PES. To test its dynamical properties, reduced-dimensional time-dependent wave packet calculations are performed. Both the static and dynamical properties of the present PES are analyzed and compared with the experimental and other theoretical results available at present.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 354, Issues 1â3, 10 December 2008, Pages 180-185
Journal: Chemical Physics - Volume 354, Issues 1â3, 10 December 2008, Pages 180-185
نویسندگان
Mao-you Yang, Chuan-Lu Yang, Jian-zhong Chen, Qing-gang Zhang,