Calculations of d-d transitions and the axial zero-field splitting parameter D in crystalline KHSO4:Mn2+ have been undertaken, with consideration of the ninth O2– ligand. Energy level values calculated in a tetragonal field are in good agreement with experimentally observed values. Occasionally degenerate energy levels of 4A1(4Eg(G)) and 4A1(4A1g(G)) were found in the tetragonal crystal field. The calculated value of D is in good agreement with experimental value for KHSO4:Mn2+.
CsMnCl32H2O是典型的准一维反铁磁体.最近V V Eremenko测定了CsMnCl3·2H2O·Cu2+的吸收光谱,利用晶 体场理论,结合晶体结构,分别计算晶体中Mn2+在Oh下和Cu2+在D2h下的能级,研究结果表明:CsMnCl3·2H2O:Cu2+在 28000,3000,32000吸收峰是来自Cu2+的d-d跃迁.
