N-Dependence problem of local hardness parameter

Abstract

The broader applicability of local hardness, [η()] as a reliable intermolecular reactivity descriptor primarily depends on the removal of its (N, total number of electrons of the system) dependence. In this article an attempt is made to illustrate the problem of evaluating η() by using ρ(r) (the electron density) or Nf() (Fukui function multiplied by N) as composite functions and a scheme is proposed to evaluate the local hardness values.