Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor

Abstract

Chemistry plays a vital role in the improvement of the narrative properties of atoms and molecules. Many attempts have been made in this field and a few quantities like electronegativity, electron affinity, electrophilicity, polarizability, ionization potential, etc. have been introduced. Electronegativity is an important chemical construct that plays an essential role to clarify several chemical, biochemical, and physicochemical interactions. We have thoroughly studied the different periodic descriptors which are involved to define various electronegativity scales based on either theoretical concepts or experimental findings. The Floating Spherical Gaussian Orbital Approach (FSGO), being one of the the most studied ab initio methods, has been utilized in this study to develop a scale of electronegativity in terms of compressibility factor. We have proposed a model to compute atomic electronegativity values of 51 elements of the periodic table. The computed electronegativity scale observes the periodic trend and justifies many chemical phenomena. Molecular electronegativity values have also been computed using the computed atomic electronegativity data and utilized to verify the Electronegativity Equalization Principle.