Atomic and molecular properties from the density functional definition of electronegativity

Abstract

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