晶体CsFeCl_3的自旋极化MS-X_a计算

Spin-Polarized MS-X_α Calculation of the Crystal CsFeCl_3

本文采用自旋极化的MS-X_a方法,在晶体CsFeCl_3的实际的D_3d低对称品场下计算了络离子(FeCl_b)^(4-)的电子结构。给出了单电子本征值和本征函数和自旋极化分裂,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。

In this paper the electronic structures of the complex ion(FeCl_6)^(4-) are calculated under the actual crystal field of symmetry D_(3d) of the crystal CsFeCl_3 witb the spin-polarized MS-X_a. method. The single electron eigenvalues and eigenfunctions and the spin polarization splittings are given. Energies of some optical transitions and the charge transfer transition are calculated with the transition state theory.