Theoretical Analysis of Electron Paramagnetic Resonance and Optical Spectra of Copper(II) Doped Bis(L-asparaginato)Zn(II)

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 D_2h 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 D_2h symmetry.

KEYWORDS:

• crystal-field theory
• Cu²⁺
• electron spin resonance
• optical spectra
• ZnC₈H₁₄N₄O₆

PACS:

• 71.70.Ch
• 76.30.Fc