کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418775 | 1394394 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Kinetic study of the hydrogen abstraction reaction H2O2+HâH2+HO2 by ab initio and density functional theory calculations
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
![عکس صفحه اول مقاله: Kinetic study of the hydrogen abstraction reaction H2O2+HâH2+HO2 by ab initio and density functional theory calculations Kinetic study of the hydrogen abstraction reaction H2O2+HâH2+HO2 by ab initio and density functional theory calculations](/preview/png/5418775.png)
چکیده انگلیسی
A theoretical kinetic study of the elementary chemical reaction involving hydrogen atom abstraction from hydrogen peroxide by hydrogen atom leading to H2 molecule and HO2 radical was reported. Rate constants were calculated using transition state theory. The values of the kinetic parameters, the classical barrier height and the pre-exponential factor, were derived from ab initio (MP2//CASSCF) and density functional theory calculations of the electronic structure of each chemical species implied in the title reaction using the aug-cc-pVTZ basis set. Two hybrid BHHLYP and B3LYP functionals were used. The ZPE and BSSE corrected classical barrier height was predicted to be 9.31 and 2.34 kcal molâ1, respectively, for the two used DFT methods and 8.08 kcal molâ1 for the ab initio calculation. The experimental value derived from fitted Arrhenius expressions ranges from 3.75 to 9.44 kcal molâ1. The rate constants based on the ab initio and on the BHHLYP calculations were found to be in reasonable agreement with the available observed ones. However, those based on the B3LYP calculation were found to be far from accurately predicted.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issue 1, 16 January 2006, Pages 53-60
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issue 1, 16 January 2006, Pages 53-60
نویسندگان
Y. Tarchouna, M. Bahri, N. Jaïdane, Z. Ben Lakhdar,