An alternative approach to compute atomic hardness

Abstract

Atomic hardness is an important periodic descriptor which can govern chemical reactivity and stability. A number of theoretical models are available to compute atomic hardness. In this report, we have suggested a new and simple approach to compute atomic hardness. Considering periodic relationship of atomic hardness with nucleophilicity index, effective nuclear charge and atomic radius, this model is derived to compute hardness of 103 elements of the periodic table. Our proposed scale satisfies all sine qua non of the periodic table. Characteristic\xa0periodic properties\xa0viz. lanthanide contraction, chemical inertness of noble gases, relativistic effect is quite distinct in our computed result. We have also calculated molecular hardness invoking Hardness Equalization Principle. A strong correlation between our computed data and their experimental counterparts justifies our study.