Atom−Bond Electronegativity Equalization Method. 1. Calculation of the Charge Distribution in Large Molecules

On the basis of the principle of electronegativity equalization and density-functional theory, an atom−bond electronegativity equalization method has been developed for the calculation of the charge distribution in large molecules that are connectivity and geometry dependent. The effective electronegativities of an atom and a bond in a molecule are derived and given by equations that contain respe…