Hardnesses from electrostatic potentials

摘要

By generalization of a method due to Politzeretal. lsqb;J. Chem. Phys.79, 3859 (1983)rsqb;, it is demonstrated how the absolute hardness of an electronic system can be determined from the electrostatic potential, as a function of position of the system and its positive and negative ions. It is shown that to good accuracy the hardness is onehyphen;half the electrostatic potential at the covalent radius due to the Fukui function.