Abstract
In this work, a full ligand-field energy matrix ( 10 × 10 ) diagonalization treatment for 3 d 1 ions in tetragonal symmetry is developed on the basis of the two-s.o.-coupling-parameter model. Spin Hamiltonian parameters ( g factors g ∥ , g ⊥ and hyperfine structure constants A ∥ , A ⊥ ) of the tetragonal V 4+ center in Zn(antipyrine) 2(NO 3) 2 are calculated from the complete energy matrix diagonalization method and the perturbation theory method. The calculated results from both methods are not only close to each other but also in good agreement with the experimental values. Furthermore, the compressed defect structure of V 4+ center is discussed.
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