crystal field theory

Unitarity of valence bond theory and crystal field theory

试论价键理论和晶体场理论的统一性

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Single ion anisotropy of Fe~ ( 3+) ions at 2b site in the hexagonal ferrite BaM has been calculated by crystal field theory using point charge model and high order perturbations.

并根据晶场理论用点电荷模型和高阶微扰近似，计算了BaM六角铁氧体2b晶座Fe~（3+）的单离子各向异性。

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The results of the calculation based on crystal field theory is in good agreement with experiment for M_1 lattice site and predicts the existence of a 1348cm~ (-1) spectral line for M_2 lattice site.

结果表明M1晶位的计算结果与电子偏振吸收谱实验符合较好，而对M2晶位，计算结果可以予言应存有一条1348cm~（-1）的谱线。

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The change of the electronic structure has been discussed in terms of the crystal field theory.

用晶体场理论对体系的电子结构作了解释。

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The Judgment of the Element to be Zero in Calculating the Energy-Hamiltonian-Matrix in the Crystal-field Theory

晶体场理论计算能量哈密顿矩阵中为零矩阵元的判别

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By means of a complete configuration mixing unified crystal field theory for d8 ( D4h), the optical spectra, the ground state ZFS 、 EPR parameters of Ni ( PZ) 4Cl2 compounds are analysed and calculated theoretically and systematically in this paper.

本文利用d8（D1h）全组态混合统一晶场理论对Ni（PZ）4Cl2型化合物的吸收光谱、基态ZFS、EPR参量进行了统一的计算和理论分析，理论结果与实验一致。

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In addition, at low temperature an absorption peak of Fe~ ( 2+) has been found, which can be attributed to the transition~ 5E →~ 3T_1 in the light of the crystal field theory.

此外，在低温下发现了一个Fe~（2+）吸收峰，根据晶体场理论判定为Fe~（2+）的~5E→~3T1跃迁吸收峰。

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A physical model for calculating cation stabilization energies in chrome spinels has been proposed. Based on classical and quantum mechanics, this model embodies the crystal field theory and the molecular orbital theory.

本文提出了一种计算铬尖晶石阳离子占位稳定能的物理模型，它的理论基础是经典力学和量子力学，这种模式包括了晶体场理论和分子轨道理论。

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The relative stabilities of intermediate compounds and titanium monoxide were examined deeply with quantum chemistry, crystal field and chemical bond theory.

运用量子化学、晶体场及化学成键理论，深入分析了中间化合物及一氧化钛的相对稳定性。

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The green color-causing mechanism can be explained by the crystal field theory.

绿色呈色机理可以用致色离子的晶体场理论进行解释。

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According to crystal field theory, the spectral performances have been studied, the energy level of Ni~ ( 2+) ions in Be Al_2O_4 has been established primarily. BeAl_2O_4: Ni~ ( 2+) as a potential phonon-terminated laser crystal has been discussed.

根据晶体场理论研究了光谱特性，初步确定出Ni~（2+）在BeAl2O4晶体中的能级结构，讨论了BeAl2O4：Ni~（2+）晶体成为终端声子可调谐激光晶体的可能性。

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The main objection of crystal field theory is that it can not explain spectrochemical order because it ignores the valence shell electronic structural character of the coordination atoms.

晶体场理论的主要缺点是忽略了配位原子的价层电子结构特征，因而不能解释光谱化学序列。

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