کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416836 | 1506922 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Chemical bonding in the lightest tri-atomic clusters; H3+, Li3+ and B3â
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Detailed topological charge density analysis and the Quantum Theory of Atoms in Molecules (QTAIM) calculations has been performed on equilibrium geometries of the three lightest tri-atomic clusters; H3+, Li3+ and B3â. Characteristics of critical points of charge density, the effects of occupied molecular orbitals on topology of charge density, the stability of molecular graphs toward nuclear excursions and the QTAIM integration results were used to draw a picture of bonding in these clusters. Topological networks in H3+ and B3â are unstable but molecular graph of Li3+ is stable under finite geometry changes. H3+ is best represented as a 3-membered ring; lithium atoms in Li3+ surround the electrons in basin of a Non-Nuclear Maximum (NNM) by an electrostatic interaction; and in B3â an extended bonding pattern was found.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1â3, 15 May 2009, Pages 243-248
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1â3, 15 May 2009, Pages 243-248
نویسندگان
Cina Foroutan-Nejad, Parviz Rashidi-Ranjbar,