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Strong‐field scheme for C 3v * (d 3 ) and the Spectra of Ruby and Cr 2 O 3
Author(s) -
Zhao SangBo,
Zhou KangWei
Publication year - 1989
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221520120
Subject(s) - spectral line , ion , field (mathematics) , absorption spectroscopy , physics , atomic physics , crystal (programming language) , absorption (acoustics) , electron , order (exchange) , chemistry , quantum mechanics , mathematics , optics , finance , computer science , pure mathematics , economics , programming language
In order to calculate the energy spectra of Cr 3+ ions in a C 3v 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 3v * (d 3 ) are built up for the first time by a simplified strong‐field scheme, in which the Griffith standard bases of the O h *double group are taken as the starting point. Then the absorption spectra (including the spin‐allowed and spin‐forbidden spectra) of Cr 3+ in ruby and Cr 2 O 3 crystals are calculated. The theoretical results, with consideration of vibronic, are quite consistent with experiments. Thus the mechanism of the absorption spectra of Cr 3+ 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 d n system and any subgroup of O h .