晶体PZCST:VO^(2+)的EPR谱及光吸收谱的理论研究

Theoretical Investigation of EPR Spectra and Optical Absorption Spectra for PZCST: VO^(2+) Crystal

采用双旋-轨耦合参量模型和3d1电子组态在四角对称下的能级公式,计算了KZn-ClSO4·3H2O(PZCST):VO2+的EPR谱和光吸收谱,所得EPR谱和光吸收谱的理论结果与实验发现符合得很好.研究发现,该晶体沿C4轴局域对称结构呈压缩的四角畸变,其大小为0.47nm;大的κ值表明VO2+的未配对电子的自旋极化对超精细结构常数有着较大的贡献.

In this work, EPR spectra and optical absorption spectra of VO^2＋ in KZn- ClSO4·3H2O（PZCST）. VO^2＋ single crystal were calcuiated theoretically based on the two-spin-orbit-coupling parameter model and the corresponding formulae of energy levels for the tetragonal symmetry of 3d^1 cluster. The calculated results were found in good agreement with experimental data. It was deduced from the results that the local symmetry structure along the C4 axis is compressed tetragonal distortion with a size of 0.47 nm. The large value of k indicates a large contribution from spin-polarize of unpaired electron to the hyperfine constant.