Reported in this paper are the expressions for the crystal field potential energy and perturbation matrix elements for the symmetry of C4v, D2h and Ci, by which the crystal field spectra of Cu^2+ ions in the minerals ...Reported in this paper are the expressions for the crystal field potential energy and perturbation matrix elements for the symmetry of C4v, D2h and Ci, by which the crystal field spectra of Cu^2+ ions in the minerals such as metatorbernite, conichalcite and turquoise have been calculated. In our calculation, the values uf (r^3) and (r^4)are determined by the empirical radial-wave function cited from reference [1]. The results obtained are essentially consistent with the experimental data.展开更多
With the strong-field scheme and trigonal bases, by diagonalizing the complete d^3 energy matrix in a trigonally distorted cubic-field, the energy spectra and wavefunctions of YAl3（BO3）4：Cr^3＋ have been calculated...With the strong-field scheme and trigonal bases, by diagonalizing the complete d^3 energy matrix in a trigonally distorted cubic-field, the energy spectra and wavefunctions of YAl3（BO3）4：Cr^3＋ have been calculated. The rates of change of levels with respect to various parameters and the contributions to levels from various parameters are calculated, and the physical origins of various levels or splittings have been clearly and quantitatively shown. By using the wavefunctions obtained from diagonalizing the complete energy matrix, the g factors of the ground state of YAl3 （BO3 ）4;Cr^3＋ have been evaluated. The calculated results are in good agreement with the optical-spectral and EPR experimental data. It is demonstrated that the bonding between Cr^3＋ and ligands （O^2-） is ionic.展开更多
文摘Reported in this paper are the expressions for the crystal field potential energy and perturbation matrix elements for the symmetry of C4v, D2h and Ci, by which the crystal field spectra of Cu^2+ ions in the minerals such as metatorbernite, conichalcite and turquoise have been calculated. In our calculation, the values uf (r^3) and (r^4)are determined by the empirical radial-wave function cited from reference [1]. The results obtained are essentially consistent with the experimental data.
基金The author would like to thank professor Ma DongPing for his kind guidance and helpful discussions.
文摘With the strong-field scheme and trigonal bases, by diagonalizing the complete d^3 energy matrix in a trigonally distorted cubic-field, the energy spectra and wavefunctions of YAl3（BO3）4：Cr^3＋ have been calculated. The rates of change of levels with respect to various parameters and the contributions to levels from various parameters are calculated, and the physical origins of various levels or splittings have been clearly and quantitatively shown. By using the wavefunctions obtained from diagonalizing the complete energy matrix, the g factors of the ground state of YAl3 （BO3 ）4;Cr^3＋ have been evaluated. The calculated results are in good agreement with the optical-spectral and EPR experimental data. It is demonstrated that the bonding between Cr^3＋ and ligands （O^2-） is ionic.
