Abstract
Based on the density functional theory and partitioning the molecular electron density p(r) into atomic electronic densities and bond electronic densities, the expressions of the total molecular energy and the "effective elec- tronegativity7' 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 a6 initio values of the total molecular energies and charge distributions for a series of large molecules with a very satisfac- tory accuracy.
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