E 58 Ryzhkov, M. V. Role of relativistic effects in the electronic structure and chemical bond of lead hexacyanoferrate / A. N. Enyashin // Journal of Structural Chemistry. - 2007. - Vol. 48, № 1. - P173-176 : il. - Bibliogr. : p. 176 (6 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КЛАСТЕРНЫЕ РАСЧЕТЫ -- РЕЛЯТИВИСТСКИЕ ЭФФЕКТЫ -- ГЕКСАЦИАНОФЕРРАТ СВИНЦА Аннотация: 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 Полный текст |