کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590733 | 1507020 | 2005 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Nitric acid dimers
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Three local minima on the potential energy surface of the nitric acid dimer are located by computations using hybrid density functional theory and second-order Møller-Plesset perturbation theory with a number of basis sets. The global minimum is a cyclic C2h structure, with a binding energy of 8.4 kcal/mol, in which the monomers are bound by two strong, nearly linear O-Hâ¯O hydrogen bonds. Both the other structures are non-planar; one has two hydrogen bonds and the other only one. The best calculations predict that the two higher-energy structures are separated from the most stable one by at least 3.4 kcal/mol, and from each other by not more than 0.4 kcal/mol.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 714, Issues 2â3, 14 February 2005, Pages 217-220
Journal: Journal of Molecular Structure: THEOCHEM - Volume 714, Issues 2â3, 14 February 2005, Pages 217-220
نویسندگان
James R. Hart, Ajit J. Thakkar,