Studies of the Optical Absorption Spectrum of an Interstitial Co^<++> Ion in KCl Crystals

概要

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The optical absorption spectrum of the interstitial Co^<++> ion in KCl observed by Nasu and Kuwabara is studied theoretically in the framework of the crystalline field theory. The crystalline field parameters D_q and B are determined (D_q=325cm^<-1>, B=734cm^<-1>). The absolute value of the oscillator strength of the visible absorption peak is calculated, by using Van Vleck molecular orbital model. The calculated f value by using the 3d and 4p orbitals of the Co^<++> ion and the σ orbitals of the ligands is in good agreement with the experiment. In this case, the Co^<++> 4p orbitals which are admixed with the 3d orbitals play an important role in the intensity. The mixing ratio of the 4p orbitals determined from the observed f value is about 0.35. If K^+ vacancies are present near the Co^<++> ion, this value can be obtained by the perturbation due to the crystalline field of lower symmetry, but if the symmetry of the crystalline field is tetrahedral, such a large value cannot be obtained.
社団法人日本物理学会の論文
1963-12-05