Role of relativistic effects in the electronic structure and chemical bond of lead hexacyanoferrate
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.
Keywordscluster calculation relativistic effects lead hexacyanoferrate
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- 1.M. V. Ryzhkov, T. A. Denisova, V. G. Zubkov, and L. G. Maksimova, Zh. Strukt. Khim., 41, No. 6, 1123–1131 (2000).Google Scholar
- 4.P. Pyykko and H. Toivonen, Tables of Representation and Rotation Matrices for the Relativistic Irreducible Representations of 38 Point Groups, Acta Academiae Aboensis, ser. B, No. 2 (1983).Google Scholar
- 6.M. V. Ryzhkov, Zh. Strukt. Khim., 39, No. 6, 1134–1139 (1998).Google Scholar