在考虑微小磁相互作用(包括SS、SOO和OO作用)的基础上,采用全组态完全对角化方法,建立了Al2O3晶体中V2+离子的局域结构与自旋哈密顿参量定量关系,对Al2O3:V2+晶体基态和激发态零场分裂以及基态g因子等自旋哈密顿(SH)参量给出了统一的解释.结果表明,V2+离子进入Al2O3晶体后,上下配体氧平面分别沿C3轴向远离三角中心的方向移动了0.0021nm和0.0020nm.理论计算结果与实验值符合甚好.
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