Theoretical investigations of ESR and optical spectra of crystalline KHSO_4:Mn^(2+)  

作　　者：XIAO XueFeng DU MaoLu MIAO Feng HUANG Yi 

机构地区：[1]Department of Physics,Beifang University of Nationalities,Yinchuan 750021,China [2]Department of Physics,Southwest University for Nationalities,Chengdu 610041,China

出　　处：《Chinese Science Bulletin》2011年第7期691-694,共4页

基　　金：supported by the Natural Science Foundation of the Beifang University of Nationalities (2010Y448);the National Natural Science Foundation of China (50372053)

摘　　要：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+.Calculations of d-d transitions and the axial zero-field splitting parameter D in crystalline KHSO4：Mn^2＋ have been undertaken, with consideration of the ninth 02- ligand. Energy level values calculated in a tetragonal field are in good agreement with experi- mentally observed values. Occasionally degenerate energy levels of^4A1（^4E8（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 KHSOn：Mn^2＋.

关 键 词：硫酸氢钾 结晶 ESR 锰 光谱 计算值 零场分裂 实验值 

分 类 号：O614.121[理学—无机化学] TQ131.13[理学—化学]