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首页> 外文期刊>Physica, B. Condensed Matter >Comparative crystal field study of Ni2+ energy levels in NiCl2, NiBr2, and NiI2 crystals
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Comparative crystal field study of Ni2+ energy levels in NiCl2, NiBr2, and NiI2 crystals

机译：NiCl2，NiBr2和NiI2晶体中Ni2 +能级的比较晶体场研究

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摘要

The exchange charge model of crystal field theory has been used to analyze systematically the ground state absorption spectra of octahedrally coordinated Ni2+ ion in isostructural nickel halide crystals NiCl2, NiBr2, and NiI2. The parameters of the crystal field acting on the Ni2+ ion are calculated from the available crystal structure data. The obtained energy level schemes are compared with experimental absorption spectra; a good agreement with experimental data is demonstrated. Dependencies of the crystal field invariants and covalence effects on the type of ligands are considered. It is shown numerically that the overlap effects between Ni2+ ion and ligands increase with an increase of the ligands' atomic number resulting in the following order of the degree of covalence: NiI2 > NiBr2 > NiCl2. (c) 2005 Elsevier B.V. All rights reserved.
机译：晶体场理论的交换电荷模型已被用于系统地分析同构卤化镍晶体NiCl2，NiBr2和NiI2中八面体配位的Ni2 +离子的基态吸收光谱。根据可用的晶体结构数据计算作用在Ni2 +离子上的晶体场参数。将获得的能级方案与实验吸收光谱进行比较;证明了与实验数据的良好一致性。考虑了晶体场不变性和共价效应对配体类型的依赖性。从数值上显示，Ni 2+离子与配体之间的重叠效应随着配体原子序数的增加而增加，从而导致其共价度的顺序为：NiI2> NiBr2> NiCl2。 （c）2005 Elsevier B.V.保留所有权利。

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