Study of effective hardness and condensed Fukui functions using AIM,<i>ab initio</i>, and DFT methods

Abstract

The effective chemical hardness for some triatomic molecules has been studied using the ‘atom in a molecule’ approach (AIM). Molecular chemical hardness values calculated from the effective chemical hardness of individual atoms agree with experimental and theoretically calculated molecular hardness values. Condensed Fukui functions have been calculated using Mulliken, NPA and AIM charges calculated by HF and B3LYP methods using the 6-31+G** basis set. All population schemes have predicted few negative Fukui functions, which correlate well with effective chemical hardness values.