考虑到配体离子的自旋-轨道耦合作用对光谱和电子顺磁共振谱的贡献不可忽略,采用3d1离子在四角对称下基于双自旋-轨道耦合模型的高阶微扰公式和晶场理论公式,理论计算了LiHSO4:VO2+晶体的光谱和电子顺磁共振(EPR)参量g因子g 11、g1和超精细结构常数A11、A1.计算结果与实验发现能很好地符合.由于晶体中过渡金属离子中心的EPR参量与其缺陷结构紧密相关,理论计算还获得了V4+杂质中心缺陷结构的信息.对理论结果的合理性进行了讨论.
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