N-Dependence problem of local hardness parameter

Abstract

The broader applicability of local hardness, [η([r with combining macron])] as a reliable intermolecular reactivity descriptor primarily depends on the removal of its ugraphic, filename = b802966k-t1.gif (N, total number of electrons of the system) dependence. In this article an attempt is made to illustrate the problem of evaluating η([r with combining macron]) by using ρ(r) (the electron density) or Nf([r with combining macron]) (Fukui function multiplied by N) as composite functions and a scheme is proposed to evaluate the local hardness values.