کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417176 | 1506915 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
H2O2 adsorption on the ice Ih surface. Theoretical study with systematic assessment of the orientation isomerism of the hydrogen bond network
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Semiempirical (PM3) and DFT (B3LYP/6-31++G(d,p)) calculations of the structure and energies of the variety of water clusters modeling 4680 fragments of the ice surface with different topology of the hydrogen bond network have been performed in order to analyze the contributions of various orientational isomers into the energy distributions of clusters and their impact onto the adsorption ability relatively to the H2O2 molecule. It was found that, in the framework of the considered model, only several kinds of surface patterns among all the possible structures have significant thermodynamic weights and, thus, have the maximum contributions into the adsorption energy. Structural and energetic properties of the adsorption complexes formed by H2O2 molecule with the most favourable fragments of the ice surface are analyzed on the basis of B3LYP/6-311++G(2d,2p) calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 908, Issues 1â3, 30 August 2009, Pages 47-54
Journal: Journal of Molecular Structure: THEOCHEM - Volume 908, Issues 1â3, 30 August 2009, Pages 47-54
نویسندگان
Stanislav K. Ignatov, Alexey G. Razuvaev, Petr G. Sennikov, Otto Schrems,