Cr∶Mg_2SiO_4晶体中络离子(CrO_4)^(4-)的自旋极化MS-X_α计算

Spin-polarized MS-Xa calculation of complex ion (CrO_4)^(4-) in Cr:Mg_2SiO_4 crystal

本文采用自旋极化MS-X_α方法计算了Cr:Mg_2SiO_4晶体中络离子(CrO_4)^(4-)的电子结构,给出了T_d群和C_(3v)群下的单电子能量本征值、本征函数和自旋极化分裂值。用过渡态理论计算了部分光学跃迁和电荷转移跃迁的能量。采用Case-Karplus电荷分配法计算得到自旋-轨道耦合常数ζ_(?)。讨论了配位体的距离对单电子轨道和基态组态的影响,也讨论了对称性变化的影响。

In this paper the electronic structures of the complex ion (CrO4)4- in the crystal Cr:Mg2SiO4 are calculated with the spin-polarizated MS(Xa method the one-electron eignevalues and eigenfunctions and the spin polarization splitting under the symmetry Tand C3v are given. Energies of some optical transitions and the charge transfer transition are calculated based on the transition state theory. The spin orbital coupling constants are calculated with the Case-Karplus charge partition method. The influence of the distance from the ligands on the one-lectron energy levels are discussed. The influence of symmetry changes is also discussed.