کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9577918 | 1505200 | 2005 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Potential energy surface and product branching ratios for the reaction of F(2P) with the methyl radical: An ab initio/RRKM study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Potential energy surface and product branching ratios for the reaction of F(2P) with the methyl radical: An ab initio/RRKM study Potential energy surface and product branching ratios for the reaction of F(2P) with the methyl radical: An ab initio/RRKM study](/preview/png/9577918.png)
چکیده انگلیسی
High-level ab initio calculations of the potential energy surface for the F(2P)+CH3(X2A2â³) reaction show that the CH3F intermediate can be formed without a barrier and then dissociate via four product channels, including FÂ +Â CH3, HFÂ +Â CH2(1A1), H2Â +Â CHF, and HÂ +Â CH2F. RRKM and transition state theories have been applied to compute rate constants and branching ratios of the FÂ +Â CH3/CH2Â +Â HF/CHFÂ +Â H2/CH2FÂ +Â H products at various collision energies and temperatures. HÂ +Â CH2F are predicted to be the major reaction products (except at low temperatures) followed by H2Â +Â CHF. The H abstraction mechanism leading to HFÂ +Â CH2(3B1) over a low, 1.4Â kcal/mol, barrier is also important at high collision energies and temperatures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 406, Issues 1â3, 23 April 2005, Pages 60-74
Journal: Chemical Physics Letters - Volume 406, Issues 1â3, 23 April 2005, Pages 60-74
نویسندگان
Ling Wang, Vadim V. Kislov, Alexander M. Mebel, Xueming Yang, Xiuyan Wang,