کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1410068 1501808 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Calculating atomic charges in molecules and crystals by a new electronegativity equalization method
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Calculating atomic charges in molecules and crystals by a new electronegativity equalization method
چکیده انگلیسی

The new method of the electronegativity equalization of atoms in molecules and crystals based on Mulliken’ scale is proposed. Calculating the atomic charges by this method gives results which are in accordance with the chemical intuition and empirical estimations.


► The natural variation of atomic radii occurs at a change their charges.
► New principle of the electronegativity equalization of the bonded atoms by changing their sizes is stated.
► This principle allows determine the sizes and charges of atoms in molecules and crystals.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1006, Issues 1–3, 14 December 2011, Pages 223–226
نویسندگان
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