Isoelectronic changes in energy, electronegativity, and hardness in atoms via the calculations of TANO

Abstract

It is shown that similar to the concept of the Slater transition state within the local density approximation wherein fractional orbital occupations are employed to calculate the density variation of energy at constant nuclear charge, a Z-transition state with fractional nuclear charge can be defined to calculate the isoelectronic energy changes in atoms and molecules. The two transition state concepts have been successfully employed to study the isoelectronic changes in energy, electronegativity, and hardness in atoms. Such numerical methods further upgrade the already existing computational advantage of the density functional theory over the wave functional theory.