ATOMIC AND MOLECULAR-PROPERTIES FROM THE DENSITY-FUNCTIONAL DEFINITION OF ELECTRONEGATIVITY

Density-functional theory allows a systematic theoretical approach for quantifying electronegativity of atoms. Here I compare electronegativities of elements from some popular definitions with the corresponding values within the density-functional framework. I propose three new formulae for calculation of binding energy, electric dipole moment and molecular hardness, and have calculated values for several diatomic molecules using density-functional definition of electronegativity. The values in the first two cases are better than those obtained from any other known prescription. I also report improved atomic-hardness values for several neutral atoms, and propse constancy of the ratio of hardness and electronegativity values for atoms beloging to the same group in the periodic table.