Theoretical study of electron paramagnetic resonance spectra and local structure of trigonal Cr(H(2)O)(6) (3+) complex in GASH:Cr(3+) and AlCl(3) center dot 6H(2)O:Cr(3+) systems at different temperatures

Physica Status Solidi B-Basic Research, 2010, 247(2): 422-429.

Theoretical study of electron paramagnetic resonance spectra and local structure of trigonal Cr(H(2)O)(6) (3+) complex in GASH:Cr(3+) and AlCl(3) center dot 6H(2)O:Cr(3+) systems at different temperatures

Keywords： aluminum sulfate hexahydrate;field splitting parameter;force;microscopy;spin-resonance;reactive dyes;epr-spectra;ions;crystal;cr3+;adsorption

The electron paramagnetic resonance (EPR) parameters and local structure of the octahedral [Cr(H(2)O)(6)](3+) complex for Cr(3+) doped in GASH and AlCl(3) center dot 6H(2)O crystals with trigonal symmetry have been studied on the basis of the 120 x 120 complete energy matrices, respectively. By simulating the EPR and optical spectra, the local structure distortion parameters are determined in the temperature range of 4.2-297 K. The calculated results show that the local structure of [Cr(H(2)O)(6)](3+) octahedron exhibits an elongated distortion and the value of distortion depends on the temperature. Furthermore, the interrelation between the g-factors and orbit-reduction factor k has been studied, and the influence of the local structure on the EPR parameters has also been discussed. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Theoretical study of electron paramagnetic resonance spectra and local structure of trigonal Cr(H(2)O)(6) (3+) complex in GASH:Cr(3+) and AlCl(3) center dot 6H(2)O:Cr(3+) systems at different temperatures

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