低对称畸变晶场下晶体CsMnBr3吸收光谱分裂的理论解释

考虑晶体CsMnBr₃中Mn²⁺离子所处的低对称畸变晶场——D_3d对称,用赵等人提出的络合物中Mn²⁺的SCF d-轨道,研究了MnBr₆^4-中Mn²⁺的d电子结构以及吸收光谱和晶体结构之间的关系,CsMnBr₃晶体吸收光谱在18280cm^-1,2170Ocm^-1,26300cm^-1和29650cm^-1等处的分裂得到了理论解释,理论和实验符合很好。关键词：

AN EXPLANATION OF THE SPECTRAL SPLITTINGS OF CsMnBr3 WITH CRYSTAL FIELD OF LOW SYMMETRY

Considering distorted octahedral crystal field-D_3d point group symmetry of Mn²⁺ ion in CsMnBr₂, crystal and using Zhao's SCF d-orbit of Mn²⁺ in complex, we have investigated electronic structure and absorption spectra of Mn²⁺ in MnBr₆^4-. The spectral splittings at 18280cm^-1, 21700cm^-1, 26300cm^-1, and 29650cm^-1 have been interpreted by low symmetry crystal field. The theoretical calculations are in good agreement with experiment