Abstract
AbstractIn order to calculate the energy spectra of Cr3+ ions in a C3v symmetry crystal field, a radial orbit function is used for the d‐electrons in bounded ions having a form between the SCF wave functions of Richardson and Watson. In addition the complete strong field matrices of C(d3) are built up for the first time by a simplified strong‐field scheme, in which the Griffith standard bases of the O double group are taken as the starting point. Then the absorption spectra (including the spin‐allowed and spin‐forbidden spectra) of Cr3+ in ruby and Cr2O3 crystals are calculated. The theoretical results, with consideration of vibronic, are quite consistent with experiments. Thus the mechanism of the absorption spectra of Cr3+ in these two crystals is well explained. This scheme of calculating spectrum parameters by radial orbits greatly reduces the number of fitting parameters. This simplified strong‐field scheme can be extended to any dn system and any subgroup of Oh.
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