Nuclear reactivity indices in the context of spin polarized density functional theory

In this work, the nuclear reactivity indices of density functional theory have been generalized to the spin polarized case and their relationship to electron spin polarized indices has been established. in particular, the spin polarized version of the nuclear Fukui function has been proposed and a finite difference approximation has been used to evaluate it. Applications to a series of triatomic molecules demonstrate the ability of the new functions to predict the geometrical changes due to a change in the spin multiplicity. The main equations in the different ensembles have also been presented. (c) 2005 Elsevier B.V. All rights reserved.