caa a22 4500 463238826 CHVBK 20180405153306.0 cr unu---uuuuu 170326e20070101xx s 000 0 eng 10.1007/s10947-007-0027-7 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0027-7 Role of relativistic effects in the electronic structure and chemical bond of lead hexacyanoferrate [Elektronische Daten] [M. Ryzhkov, T. 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. Springer Science+Business Media, Inc., 2007 cluster calculation nationallicence relativistic effects nationallicence lead hexacyanoferrate nationallicence Ryzhkov M. Institute of Chemistry of Solids, Ural Division, Russian Academy of Sciences, Ekaterinburg aut Denisova T. Institute of Chemistry of Solids, Ural Division, Russian Academy of Sciences, Ekaterinburg aut Journal of Structural Chemistry Kluwer Academic Publishers-Consultants Bureau 48/1(2007-01-01), 173-176 0022-4766 48:1<173 2007 48 10947 https://doi.org/10.1007/s10947-007-0027-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0027-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ryzhkov M. Institute of Chemistry of Solids, Ural Division, Russian Academy of Sciences, Ekaterinburg aut NATIONALLICENCE 700 1- Denisova T. Institute of Chemistry of Solids, Ural Division, Russian Academy of Sciences, Ekaterinburg aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Kluwer Academic Publishers-Consultants Bureau 48/1(2007-01-01), 173-176 0022-4766 48:1<173 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer