Affiliation:
1. School of Physics and Electronic Information, Shangrao Normal University, Shangrao, Jiangxi 334000, China
Abstract
Abstract
The electron paramagnetic resonance (EPR) parameters [i.e. g factors g
i
(i=x, y, z) and hyperfine structure constants A
i
] and the local lattice structure for the Cu2+ centre in Tl2Zn(SO4)2·6H2O (TZSH) crystal were theoretically investigated by utilising the perturbation formulae of these parameters for a 3d9 ion under rhombically elongated octahedra. In the calculations, the admixture of d orbitals in the ground state and the ligand orbital and spin-orbit coupling interactions are taken into account based on the cluster approach. The theoretical EPR parameters show good agreement with the observed values, and the Cu2+–H2O bond lengths are obtained as follows: R
x
≈1.98 Å, R
y
≈2.09 Å, R
z
≈2.32 Å. The results are discussed.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics
Cited by
5 articles.
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