Journal of Structural Chemistry

, Volume 48, Issue 1, pp 173–176 | Cite as

Role of relativistic effects in the electronic structure and chemical bond of lead hexacyanoferrate

  • M. V. Ryzhkov
  • T. A. Denisova


The electronic structure of a large fragment of the Pb2Fe(CN)6 crystal lattice with the trigonal structure is studied in the framework of a fully relativistic discrete variational cluster method. On the basis of comparing the results obtained with the data of previous non-relativistic calculations we have considered the relativistic effects on the electronic energy spectrum, the charge density distribution, and Pb-N, N-C, and C-Fe chemical bonding.


cluster calculation relativistic effects lead hexacyanoferrate 


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Copyright information

© Springer Science+Business Media, Inc. 2007

Authors and Affiliations

  • M. V. Ryzhkov
    • 1
  • T. A. Denisova
    • 1
  1. 1.Institute of Chemistry of Solids, Ural DivisionRussian Academy of SciencesEkaterinburg

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