Abstract
According to the double-spin–orbit coupling approach and complete diagonalizing (energy matrix) method, the optical absorption spectra and electron paramagnetic resonance g factors ( g || and g ⊥) were calculated. The contributions from both the central transitional metal ion (Ni 2+) and the ligand (Cl –) have been taken into account, and the calculated results are in good agreement with experimental results. In the calculation, the relation between optical absorption spectra, paramagnetic g factors and the bond angle θ of Ni 2+ center in RbNiCl 3 has been established. The bond angle θ (≈53.9°) was determined and is consistent with that of experiments, which shows the result is rational.
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