Abstract
ABSTRACT In this paper, a complete diagonalization (of energy matrix) procedure (CDP) is proposed to calculate the spin-Hamiltonian parameters [g-factors g∥, g⊥ and hyperfine structure constants A∥, A⊥, which can be obtained from electron spin resonance (ESR) spectra] and d-d transitions (optical spectra) for d9 ions in an orthorhombic field with D2h symmetry. The calculated spin-Hamiltonian parameters and d-d transitions of ZnC8H14N4O6: Cu2+ crystal from the CDP are in reasonable agreement with the experimental values. This suggests that the method is effective for the theoretical analysis of ESR and optical spectral data for 3d9 ions with ground state 2B2() in a D2h symmetry.
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