基于晶体场理论和电荷转移机制,采用双旋-轨耦合参量模型的3d1离子在D4h对称的晶场中自旋哈密顿参量的高阶微扰公式和晶场能级公式,计算了(ZnKPO4·6H2O)∶ VO2+晶体的光吸收谱和自旋哈密顿参量.本文不仅考虑了晶场机制,同时也考虑了电荷转移机制.计算结果与实验数据是一致的.说明电荷转移机制对(ZnKPO4·6H2O)∶VO2+晶体的自旋哈密顿参量的结果有不可忽略的作用.
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