在晶体场理论的基础上,利用四角对称3d9离子自旋哈密顿参量高阶微扰公式计算了Zinc 1-malate trihydrate:Cu2+的g因子(g//,g⊥)和超精细结构常数(A//,A⊥).结果表明,由于Jahn-Teller效应,Zinc 1-malate trihydrate:Cu2+晶体中配体氧八面体沿C4轴方向伸长约0.0033 nm,络离子[CuO6]10-的键长R∥≈0.2157 nm,R⊥≈0.2058 nm;局域结构沿C4轴方向呈伸长八面体结构.所得EPR参量理论计算与实验符合较好,并对上述结果进行了讨论.
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