Atomic electronegativity based on hardness and floating spherical gaussian orbital approach

Abstract

Electronegativity (χ) is an important property of any chemical species as it helps to predict the pattern of physico-chemical interactions. In the present work, we have suitably studied this property and suggested a new model to compute atomic electronegativity based on atomic hardness using the Floating spherical Gaussian orbital model. Using this method, we have developed a new scale of electronegativity which provides atomic values for 54 elements. Our electronegativity data not only follows the periodic trend but is found to be well related to some electronegativity scales also. It also correlates well with other periodic properties. Our scale effectively establishes the electronegativity equalization principle. Invoking our computed electronegativity values, we have been able to calculate internuclear bond distances of some molecular species and our prediction is quite satisfactory in terms of its correlation with experimental counterparts.