FeSiF66H2O晶体的基态能级和零场分裂参量

由单晶的中子衍射方法得到FeS_iF₆6H₂O的晶体结构,这种晶体结构可以用S_iF^6-和Fe(H₂O)⁺⁺两个离子来描述,而局域三角对称的Fe(H₂O)⁺⁺离子反映了这种晶体的主要光谱性质利用不可约张量的理论,构成了晶体场和自旋轨道相互作用哈密顿完全对角化矩阵因此,由完全对角化的晶体场和自旋轨道相互作用哈密顿矩阵和电子顺磁共振的理论公式来求出晶体FeS_iF₆6H₂O中Fe²⁺离子的电子顺磁共振零场分裂参量D和Fa并研究了低自旋³L态对电子顺磁共振(EPR)零场分裂参量的贡献结果显示低自旋³L态对电子顺磁共振的零场分裂参量的贡献是较强的理论计算的结果与实验值是相符的.

Bound States Energy Levels and Zero-Field Splitting Parameters in FeSiF66H2O Crystal

The crystal structure of FeS iF 66H 2O has been refind by single crystal neutron diffraction methods.The structure may be described as a slightly distorted cesium chloride composed of the two ions,S iF 6- and Fe(H 2O) ++.Fe(H 2O) ++ is trigonal (C 3v) symmetry.The crystal-field and spin-orbit interaction complete diagonalizing Hamiltomian matrix have been composed by irreducible representation method.The zero-field splitting parameters D and F-a of Fe 2+ ions in FeS iF 66H 2O cryital are presented by the crystal-field and spin-orbit interaction complete diagonalizing Hamiltonian matrix with theory of electron paramagnetic resonance.At the same time,the contribution of low-spin states to zero-field splitting parameters have been studied.The results show that contribution of low-spin states to zero-field splitting parameters is important and strong.The calculated results are in good agreement with the experimental data.