Abstract
A new nonfree d-orbital for the transition metal ion in octahedral site symmetry crystal is proposed by considering the ligand charge penetration. The quantitative relationship between the nephelauxetic decreases of Racah parameters B, C, spin-orbit coupling parameter ξd and the corresponding crystalline parameters is established by using a simple point-charge model. The d-orbital is applied to calculation of the d-d transition and g-factor of the Ni2+ ion in nickel-silver thiocyanate. The calculated results are in good agreement with experimental findings.
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