A scheme for calculating atomic charge distribution in large molecules based on density functional theory and electronegativity equalization

A new scheme for calculating the atomic charge distribution in a large molecule based on the electronegativity equalization method is proposed. On calibration for obtaining the atomic electronegativity and hardness in a certain molecular environment, the harmonic mean electronegativity is employed as an equilibrated molecular electronegativity. This makes the method easier, and quite good results of atomic charge distributions in some illustrated molecules are obtained, compared with the ab initio SCF calculations.