Theoretical study of EPR spectra and local structure of trigonal [Cr(H2O)6]3+ complex in GASH:Cr3+ and AlCl3&#8226;6H2O:Cr3+ systems at different temperatures

Li Yan-Fang; Kuang Xiao-Yu

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Theoretical study of EPR spectra and local structure of trigonal [Cr(H2O)6]3+ complex in GASH:Cr3+ and AlCl3•6H2O:Cr3+ systems at different temperatures

Li Yan-Fang,Kuang Xiao-Yu * #

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

*Correspondence author

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Funding: 教育部博士点基金,国家自然科学基金（No.No.20050610011,No.10774103）

Opened online:26 September 2008

Accepted by: none

Citation: Li Yan-Fang,Kuang Xiao-Yu.Theoretical study of EPR spectra and local structure of trigonal [Cr(H2O)6]3+ complex in GASH:Cr3+ and AlCl3•6H2O:Cr3+ systems at different temperatures[OL]. [26 September 2008] http://en.paper.edu.cn/en_releasepaper/content/24413

The electron paramagnetic resonance (EPR) parameters and local structure of the octahedral [Cr(H2O)6]3+ complex for Cr3+ doped in GASH and AlCl36H2O crystals with trigonal symmetry have been studied on the basis of the 120120 complete energy matrices, respectively. By simulating the EPR and optical spectra, the local structure distortion parameters △R = 0.0765-0.0803 Å, △Z = 0.0453-0.0462 Å for Cr3+ in GASH (I); △R = 0.0716-0.0754 Å, △Z = 0.0358-0.0374 Å for Cr3+ in GASH (II); and △R = 0.0725-0.0775 Å, △θ= 0.0903-0.0859 for Cr3+ in AlCl3•6H2O are determined in the temperature range 4.2-297 K. The calculated results show that the local structure of [Cr(H2O)6]3+ octahedron exhibits an elongation distortion. Moreover, the temperature dependence of the local structure has been discussed and the interrelation between the g-factors and orbit reduction factor K has also been studied.

Keywords:Crystal structure; Electron paramagnetic resonance (EPR); Electronic structure

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