研究了过渡金属络合物ZnSiF66H2O∶Fe2+晶体光谱结构的杨特勒效应和电子顺磁共振g因子。由单晶的中子衍射方法得到ZnSiF66H2O∶Fe2+的晶体结构,这种结构可以用SiF2-6和Zn(H2O)++∶Fe2+两个离子来描述。而局域三角对称的Zn(H2O)++∶Fe2+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矩阵和电子顺磁共振理论公式,求出了晶体ZnSiF66H2O∶Fe2+中Fe2+离子的电子顺磁共振零场分裂参量(D,F-a)及g因子,并研究了低自旋3L态对电子顺磁共振零场分裂参量的贡献是不能忽略的,而对g因子的贡献是非常小的,并理论计算了它的晶体结构,证实了杨特勒效应的存在,理论计算的结果与实验值是相符的。

Jahn-Teller effect of spectrum structure and g factor of electron paramagnetic resonance in ZnSiF66H2O∶Fe2+ are explored. The crystal structure of ZnSiF66H2O found by the single crystal neutron diffraction method may be described with two ions SiF6- and Zn(H2O)++. Zn(H2O)++∶Fe2+ of locally trigonal (C3v) symmetry expresses the main spectral propectry of the crystal. The crystal-field and spin-orbit interaction Hamiltonian matrixes and the formula of electron paramagnetic resonance have been composed by the irreducible representation method. The zero-field splitting parameters (D, F-a) and g factor of the electron paramagnetic resonance of Fe2+ ions in ZnSiF66H2O∶Fe2+ crystal are presented by the crystal-field and spin-orbit interaction Hamiltonian matrixes. The contribution of low-spin state 3L to zero-field splitting parameters is studied to be important and strong, whereas the contribution of g factor is ignorable. The structure of crystal is calculated which proves the existance of Jahn-Teller effect. The calculated results are in good agreement with the experimental data.