Abstract
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+.
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