کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9575272 1504347 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
An ab initio dynamics study of the CH3Cl + OH reaction
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
An ab initio dynamics study of the CH3Cl + OH reaction
چکیده انگلیسی
Ab initio calculations have been performed for both H-atom and Cl-atom abstraction reactions by the hydroxyl radical. Geometry optimization and vibrational frequencies analysis were performed for reactants, transition state and products at the MP2(full)/cc-pVTZ level of theory. On the basis of the ab initio data, the rate constants have been deduced over a wide temperature range, 200-2000 K, using conventional transition state theory, including Wigner tunneling correction and the hindered rotor approximation. Calculated transition state rate constants with Wigner tunneling correction are in good agreement with experimental results. The tunneling contribution becomes important at ambient temperatures, resulting in the exhibited non-Arrhenius behavior of the rate constant.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 312, Issues 1–3, 6 June 2005, Pages 169-176
نویسندگان
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