CALCULATION OF THE NUCLEAR FUKUI FUNCTION AND NEW RELATIONS FOR NUCLEAR SOFTNESS AND HARDNESS KERNELS

Calculations of Cohen's nuclear Fukui function and softness are presen ted for a sample set of diatomic molecules. The obtained results were interpreted using Berlin's theorem of binding and antibinding molecula r regions. Moreover, new relations among the nuclear reactivity descri ptors were derived within the four ensembles of density functional the ory; a definition was provided for the nuclear hardness kernel, in acc ordance with Cohen's nuclear softness kernel. It turned out that local hardness can be connected with this nuclear hardness kernel, strength ening the idea that local hardness should be considered as a nuclear r eactivity index, whereas local softness is an electronic reactivity in dex. (C) 1998 American Institute of Physics.