J. Korchowiec et al., The mutual polarization of reactants: Fukui function description of the charge reorganization, CHEM P LETT, 308(3-4), 1999, pp. 229-234
The diagonal and off-diagonal Fukui functions (FFs) constitute the charge t
ransfer FF that describes reorganization in the electron density due to cha
rge transfer. In this Letter, we consider the mutual polarization of the re
actants. We prove that the off-diagonal FF is related to charge reorganizat
ion due to the polarization process. The change in the electron density of
a given reactant caused by a perturbation in the external potential (due to
nuclei) is proportional to the off-diagonal FF. The self-consistent charge
and configuration method for a subsystem is used to illustrate this concep
t numerically. (C) 1999 Elsevier Science B.V. All rights reserved.