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  • Title: Theoretical studies of the spin Hamiltonian parameters and the local structures for M2+ (M=Co, Mn, V and Ni) ions in CsMgCl3.
    Author: Wu SY, Yan WZ, Gao XY.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2004 Feb; 60(3):701-7. PubMed ID: 14747096.
    Abstract:
    The spin Hamiltonian parameters (zero-field splitting D, g factors g parallel, g perpendicular and hyperfine structure constants A parallel, A perpendicular) for M2+ (M=Co, Mn, V and Ni) ions in CsMgCl3 are studied by using the perturbation formulas of the spin Hamiltonian parameters for 3dn (n=7, 5, 3, 8) ions in trigonal symmetry based on the cluster approach. In these formulas, the contributions to the spin Hamiltonian parameters from the admixture of d orbitals of the central ions with the p orbitals of the ligands and from the trigonal distortion are included and the parameters related to these effects can be obtained from the optical spectra and the local structures of the studied systems. Based on the studies, it is found that the local trigonal distortion angle beta in the M2+ impurity center is unlike that betaH (approximately 51.71 degrees) in the host CsMgCl3. The spin Hamiltonian parameters for these divalent ions in CsMgCl3 are also satisfactorily explained by using the local angle beta. The validity of the results is discussed.
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