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

作　　者：吴英[1] 陈太红[2] 刘国跃[1] 任维义[2] 

机构地区：[1]绵阳师范学院物理与电子信息工程系,四川绵阳621000 [2]西华师范大学物理与电子信息学院,四川南充637002

出　　处：《波谱学杂志》2007年第2期205-209,共5页Chinese Journal of Magnetic Resonance

基　　金：四川省教育厅重点科研基金资助项目(2003A099);绵阳师范学院科研基金资助项目(MA2005020)

摘　　要：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.

关 键 词：电子顺磁共振(EPR)谱 光谱 双旋-轨耦合参量模型 PZCST:VO^2+ 

分 类 号：O433[机械工程—光学工程] O482[理学—光学]