کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376490 | 1389362 | 2007 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Wave packet and quasiclassical trajectory calculations for the N(2D)Â +Â H2 reaction and its isotopic variants
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The N(2D) + H2(v = 0, j = 0) reaction and its HD and D2 isotopic variants have been studied by means of quantum mechanical real wave packet and wave packet with split operator and quasiclassical trajectory methodologies on the potential energy surface of Ho et al. [J. Chem. Phys. 119 (2003) 6]. Total initial state-selected and final state-resolved reaction probabilities and product rotational distributions have been calculated for total angular momentum J = 0 in a broad range of collision energies. The real wave packet results are in very good agreement with the corresponding split operator wave packet calculations. A reasonable overall good agreement has been found between the wave packet and quasiclassical trajectory results. Integral cross-sections and thermal rate constants have been calculated from the wave packet reaction probabilities by means of standard J-shifting, refined J-shifting and uniform J-shifting methods in combination with the centrifugal sudden approximation for J > 0. Comparisons with available exact wave packet, quasiclassical trajectory and experimental results are made and discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 332, Issue 1, 25 January 2007, Pages 119-131
Journal: Chemical Physics - Volume 332, Issue 1, 25 January 2007, Pages 119-131
نویسندگان
J.F. Castillo, N. Bulut, L. Bañares, F. Gogtas,