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
Publication statusPublished - 1999 Jul 23
Externally publishedYes

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Carrier concentration
Charge transfer
charge transfer
Polarization
polarization
transfer functions
perturbation
nuclei
configurations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

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.

The mutual polarization of reactants : Fukui function description of the charge reorganization. / Korchowiec, Jacek; Chandra, Asit K.; Uchimaru, Tadafumi; Kawahara, Shun Ichi; Matsumura, Kazunari; Tsuzuki, Seiji; Mikami, Masuhiro.

In: Chemical Physics Letters, Vol. 308, No. 3-4, 23.07.1999, p. 229-234.

Research output: Contribution to journalArticle

Korchowiec, J, Chandra, AK, Uchimaru, T, Kawahara, SI, Matsumura, K, Tsuzuki, S & Mikami, M 1999, 'The mutual polarization of reactants: Fukui function description of the charge reorganization', Chemical Physics Letters, vol. 308, no. 3-4, pp. 229-234.
Korchowiec J, Chandra AK, Uchimaru T, Kawahara SI, Matsumura K, Tsuzuki S et al. The mutual polarization of reactants: Fukui function description of the charge reorganization. Chemical Physics Letters. 1999 Jul 23;308(3-4):229-234.
Korchowiec, Jacek ; Chandra, Asit K. ; Uchimaru, Tadafumi ; Kawahara, Shun Ichi ; Matsumura, Kazunari ; Tsuzuki, Seiji ; Mikami, Masuhiro. / The mutual polarization of reactants : Fukui function description of the charge reorganization. In: Chemical Physics Letters. 1999 ; Vol. 308, No. 3-4. pp. 229-234.
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