The mutual polarization of reactants: Fukui function description of the charge reorganization

Citation
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
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
308
Issue
3-4
Year of publication
1999
Pages
229 - 234
Database
ISI
SICI code
0009-2614(19990723)308:3-4<229:TMPORF>2.0.ZU;2-Z
Abstract
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.