Molecular electronegativity in density functional theory (VI) - Atom-bond electronegativity equalization model

Based on the density functional theory and partitioning the molecular electron density rho(r) into atomic electronic densities and bond electronic densities, the expressions of the total molecular energy and the "effective electronegativity" of an atom or a bond in a molecule are obtained. The atom-bond electronegativity equalization model is then proposed for the direct calculation of the total molecular energy and the charge distribution of large molecules. Practical calculations show that the atom-bond electronegativity equalization model can reproduce the corresponding ab initio values of the total molecular energies and charge distributions for a series of large molecules with a very satisfactory accuracy.