A Density Functional Approach to Hardness, Polarizability, and Valency of Molecules in Chemical Reactions

We have studied the variation of hardness, polarizability, and valency of molecules during the course of a chemical reaction. For isomerization reactions, the quantities are calculated through Kohn−Sham version of spin-polarized density functional theory while for other types of reactions, available data on polarizability are used for the study. It is observed that a state of minimum polarizability usually can be associated with higher stability or maximum hardness .