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 propos ed. On calibration for obtaining the atomic electronegativity and hard ness in a certain molecular environment, the harmonic mean electronega tivity is employed as an equilibrated molecular electronegativity. Thi s makes the method easier, and quite good results of atomic charge dis tributions in some illustrated molecules are obtained, compared with t he ab initio SCF calculations.