Electronegativity of Molecules Through Charge Capacity

Abstract

The advent of Density Functional Theory (DFT) has substantiated
the insight of electronic structure in atoms and molecules.
The most important of these properties are electronegativity and
hardness. Few years back, Politzer had stated that electronegativity
of an atom in a molecule is a polynomial function. This equation
converged when the charge transfer gets equalized between the
combining atoms. The present work is devoted to the determination
of electronegativity of the molecules and a comparison is made with
the geometric mean method used by Mulliken. Furthermore, the
Gordy's electronegativity scale is tested by using the effective
nuclear charge (Z_eff) through ionization potential rather than Slater's
rule of effective nuclear charge. In my earlier work, Z_eff has been
successfully used to calculate dipole polarizability of Na-clusters.