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Figure 2
(a) Simulated absorption spectra for a TiO6 cluster with different Slater parameters. Each subsequent spectrum has the value of the Slater integrals further rescaled by 0, 25, 40, 50, 60, 70, 80, 90 and 100% from top to bottom. The inset shows an enlarged plot of the two leading peaks regions. (b) Calculated isotropic spectra for different Δ from −1 to 10 eV. (c) The effect of dd Coulomb interaction energy Udd from 4 to 10 eV on the simulated isotropic spectra. All spectra are shifted to the same first excitation peak (peak a1 shown in Fig. 1[link]).

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