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Is the mean value of the 3 d -electron radius $$\langle r^{4} \rangle$$ ⟨ r 4 ⟩ in the equation of the crystal-field theory constant?
Physics and Chemistry of Minerals ( IF 1.2 ) Pub Date : 2021-03-02 , DOI: 10.1007/s00269-021-01137-7
Michail N. Taran

In the equation of the crystal-field theory \(\Delta = \frac{{Q \cdot \langle r^{4} \rangle }}{{\overline{R}{^5} }}\), where Δ is the crystal-field splitting, \(\overline{R}\) is the mean metal–ligand distance in the 3dN-ion-centered coordination polyhedron and Q is constant, \(\langle r^{4} \rangle\), the mean value of the fourth power of the 3d-electron radius, is assumed to be also constant (Burns 1993). Here, this assumption is proved by means of high-pressure optical absorption spectroscopy on octahedral Fe2+ in siderite FeCO3 in combination with the data of X-ray diffraction structural refinement by Lavina et al. (2010). It is shown that in the pressure range 1·10–4 to 44.5 GPa or \(\overline{R}\) ranging from 2.15 to 1.97 Å, the value of Q \(\cdot \langle r^{4} \rangle\) does not deviate more than ~ 4% from its average value.



中文翻译:

晶体场理论方程中的3 d-电子半径$$ \ langle r ^ {4} \ rangle $$ r 4的平均值是否恒定?

在晶体场理论的方程\(\ Delta = \ frac {{Q \ cdot \ langle r ^ {4} \ rangle}} {{\ overline {R} {^ 5}}} \\)中,其中Δ是晶体场分裂,\(\ overline {R} \)是3d以N离子为中心的多面体中平均金属-配体距离,Q是常数,\(\ langle r ^ {4} \ rangle \ ),即3 d电子半径的四次方的平均值也假定为常数(Burns 1993)。在此,该假设通过高压光学吸收光谱法对菱铁矿FeCO 3中的八面体Fe 2+进行了证明。结合Lavina等人的X射线衍射结构精修数据。(2010)。结果表明,在压力范围1·10 –4至44.5 GPa或\(\ overline {R} \)在2.15至1.97Å范围内,Q \(\ cdot \ langle r ^ {4} \ rangle \)与平均值的偏差不超过〜4%。

更新日期:2021-03-03
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