Studies of chemical hardness and fukui function using the exact solution of the density functional theory

Neal's procedure has been applied to determine the electron density rho (x) for the H-2 molecule. The chemical hardness has been calculated employing the ab initio and density functional theory methods and the values are foun d to be reasonably good. The principle of maximum hardness (PMH) was tested . Fukui functions and the distribution of electron density around the inter nuclear distance were studied employing the electron density of the H-2 mol ecule. (C) 2001 John Wiley & Sons, Inc.