کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5394649 1505635 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A detailed product distribution analysis of some potential energy surfaces describing the OH + CO → H + CO2 reaction
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A detailed product distribution analysis of some potential energy surfaces describing the OH + CO → H + CO2 reaction
چکیده انگلیسی
► Billions of trajectories were integrated on three surfaces to simulate the reaction. ► Three pseudoquantization methods were used to calculate product distributions. ► Calculated distributions hardly improved the agreement with molecular beam results. ► The normal mode analysis was used to assign discrete vibrational states to CO2. ► A large number of vibrational states, mainly with bending excitation, are populated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 990, 15 June 2012, Pages 47-52
نویسندگان
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