Abstract
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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
M. V. Ryzhkov, T. A. Denisova, V. G. Zubkov, and L. G. Maksimova, Zh. Strukt. Khim., 41, No. 6, 1123–1131 (2000).
A. Rosen and D. E. Ellis, J. Chem. Phys., 62, No. 8, 3039–3049 (1975).
H. Adachi, Technol. Reports Osaka Univ., 27(1364–1393), 569–576 (1977).
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).
O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B, 13, No. 10, 4274–4298 (1976).
M. V. Ryzhkov, Zh. Strukt. Khim., 39, No. 6, 1134–1139 (1998).
Author information
Authors and Affiliations
Additional information
Original Russian Text Copyright © 2007 by M. V. Ryzhkov and T. A. Denisova
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No.1, pp.170–173, January–February, 2007.
Rights and permissions
About this article
Cite this article
Ryzhkov, M.V., Denisova, T.A. Role of relativistic effects in the electronic structure and chemical bond of lead hexacyanoferrate. J Struct Chem 48, 173–176 (2007). https://doi.org/10.1007/s10947-007-0027-7
Received:
Revised:
Issue Date:
DOI: https://doi.org/10.1007/s10947-007-0027-7