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Physical picture of electron correlations in three-center four-electron bonds

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Zeitschrift für Physik B Condensed Matter

Abstract

It is shown that the strong electron correlations of π electrons in the O3 molecule may be well understood in terms of a simple analytic model which is a natural extension of a bond orbital approximation to the case of a three-center bond. Electron correlations are here responsible for the increase of density at the central atom and for enhanced correlations at both terminal ones. This result is confirmed by a numerical calculation of the interatomic correlations by using a local ansatz imposed on a semiempirical selfconsistent field ground state. It is argued that the discussed increase of the bond polarity in the O3 molecule is a universal phenomenon for three-center bonds filled (on the average) by more than one electron per atom, as, for example within the CuO2 planes of Cu based perovskites.

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Author notes

  1. Andrzej M. Oleś

    Present address: Institute of Physics, Jagellonian University, PL-30059, Kraków, Poland

Authors and Affiliations

  1. Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-7000, Stuttgart 80, Federal Republic of Germany

    Andrzej M. Oleś & Peter Fulde

  2. Institut für Physikalische Chemie, Physikalische Chemie III, Technische Hochschule Darmstadt, Petersenstrasse 20, D-6100, Darmstadt, Federal Republic of Germany

    Michael C. Böhm

Authors
  1. Andrzej M. Oleś
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  2. Peter Fulde
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  3. Michael C. Böhm
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Oleś, A.M., Fulde, P. & Böhm, M.C. Physical picture of electron correlations in three-center four-electron bonds. Z. Physik B - Condensed Matter 76, 239–245 (1989). https://doi.org/10.1007/BF01312691

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  • DOI: https://doi.org/10.1007/BF01312691

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