晶体CsMnBr_3的自旋极化MS-X_α计算

Spin-polarized MS-X_α calculation of the CsMnBr_3 crystal

本文采用自旋极化MS一X_α方法,在晶体CsMnBr_3实际的D_(3d)低对称晶场下计算了络离子(MnBr_6)^(4-)的电子结构.给出了单电子的本征值、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,并用Case-Karplus电荷分配法计算得到自旋-轨道耦合常数ξ和讨论了晶体吸收光谱的精细结构.

In this paper the electronic structures of the complex ion (MnBr6) 4- are calculated with the spin-polarized MS-Xα method under the actual crystal field of symmetry D3d of the crystal CsMnBr3. The one-electron eigenvalues and elgenfunotions and the spin polarization splittings are given. Energies of some optical transitions and the charge transfer transition are calculated based on the transition state theory. The spinorbit coupling constants are calculated with the Oase-Karplus charge parti Won method, and fine structures of the absorption spectra are discussed.