Title of article
Calculating atomic charges in molecules and crystals by a new electronegativity equalization method
Author/Authors
Batsanov، نويسنده , , Stepan S.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
4
From page
223
To page
226
Abstract
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.
Keywords
electronegativity , Bond ionicity , Atomic radii , atomic charge , molecules , crystals
Journal title
Journal of Molecular Structure
Serial Year
2011
Journal title
Journal of Molecular Structure
Record number
1969268
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