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

Jacek Korchowiec, Asit K. Chandra, Tadafumi Uchimaru, Shun Ichi Kawahara, Kazunari Matsumura, Seiji Tsuzuki, Masuhiro Mikami

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The diagonal and off-diagonal Fukui functions (FFs) constitute the charge transfer FF that describes reorganization in the electron density due to charge transfer. In this Letter, we consider the mutual polarization of the reactants. We prove that the off-diagonal FF is related to charge reorganization 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 concept numerically.

Original languageEnglish
Pages (from-to)229-234
Number of pages6
JournalChemical Physics Letters
Volume308
Issue number3-4
DOIs
Publication statusPublished - 1999 Jul 23
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Korchowiec, J., Chandra, A. K., Uchimaru, T., Kawahara, S. I., Matsumura, K., Tsuzuki, S., & Mikami, M. (1999). The mutual polarization of reactants: Fukui function description of the charge reorganization. Chemical Physics Letters, 308(3-4), 229-234. https://doi.org/10.1016/S0009-2614(99)00606-5