【摘要】 本文报道了具有D_3d格位对称性的过渡金属络合离子团[CrO₆]^9-的自旋非限制MS-Xα计算结果.给出了单电子本征值与本征函数.讨论了激光晶体Y₃Ga₅O₁₂:Cr³⁺的电子结构.用Slater过渡态方法计算了晶场分裂参数10D_q及晶场低对称畸变引起的电子能级分裂值及一些反映局域电子结构的参数.计算结果与实验符合较好.更多还原

【Abstract】 Chis paper reports the calculation results of (CrO6)9- transition metal cluster on D3d symotetry site by means of spin unrestricted MS-Xa method. It gives out the single electronic eigenvalues and wave function, discusses the electronic structure of Y3Ga6O12:Cr2+ laser crystal and calculates the 10Dq crystal field parameter and the energy splitting due to low symmetry distortion of the lattice site by Slater transition state concept. The calculation results are in good agreement with the experimental results.更多还原