Abstract
High-order perturbation formulae for the electron-paramagnetic-resonance (EPR) parameters g-factors (gx, gy and gz), and zero-field splitting (ZFS) parameters D and E of the ground state 3A2g of 3d8 ions in the crystal field (CF) with rhombic symmetry (C2v) have been derived in the strong field scheme, using the molecular orbital (MO) scheme for the first time, and applied to the investigation of Ni2+ (3d8) ions doped in LiCl crystal. In the derivation, both the contributions from all the crystal field excited states and the most important charge-transfer (CT) excited states to the EPR parameters are taken into account. The relations between the EPR parameters and the local structure parameters are established, and the defect of Ni2+-Vc center are determined quantitatively. In addition, the Clebsch-Gordan (C-G) coefficients used to construct wavefunctions in the second-kind coordinate system are calculated and given.
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