Prediction of the Charge Distribution in Large Organic Molecules Containing Phosphorus by ABEEM Model

Based on density functional theory and electronegativity equalization principle, by applying a genearalatom-bond electronegativity equalization model (ABEEM)and using a separated program through linear regression and least-squares optimization, the parameters of atoms and hands in the model are determined. By employing these parameters, the charge distributions of some large molecules containing phosphorus are calculated.