| 不同化学环境对Er^3＋离子的配位场能级结构的影响 |
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| 引用本文： | 李彩云,范英芳.不同化学环境对Er^3＋离子的配位场能级结构的影响[J].分子科学学报,2001,17(1):35-41. |
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| 作者姓名： | 李彩云 范英芳 |
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| 作者单位： | 山西大学分子科学研究所, |
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| 基金项目： | 山西省自然科学基金，961003， |
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| 摘 要： | 首次在C3v点群对称汤中，运用双层点电荷配位场（DSCPCF）模型计算了CS3Y2I9晶体中Er^3 离子的59个配位场能级，与实验得到的能级比较，其均方根偏差为24．89cm^-1，而用点电荷配位场（PCF）模型计算的均方根偏差为29．08cm^-1，这说明双层点电荷配位场模型能更好地符合实验结果。同时，详细地分析CsLu2,Cs3Lu2Br9,Cs3Y2I9晶体中Er^3 离子能级结构的变化，由于Er^3 -X^-键共价性的增强，使Er^3 离子的能级重心发生红移，Cl→Br→I的配位场能级的分裂程序减小。
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| 关 键 词： | 饵离子 配位场能级 C3v对称性 碘化钇铯晶体 能级细构 点电荷配位场模型 掺杂 |
| 文章编号： | 1000-9035(2001)01-0035-07 |
| 修稿时间： | 2000年12月5日 |
Change of the coordination field energy levels of Er3 +in different chemical environment |
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| LI Cai-yun,FAN Ying-fang.Change of the coordination field energy levels of Er3 +in different chemical environment[J].Journal of Molecular Science,2001,17(1):35-41. |
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| Authors: | LI Cai-yun FAN Ying-fang |
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| Abstract: | In C3v point group symmetry, 59 crystal- field levels of Er3+ in Cs3Y2I9: Er3+were assigned on the basis of DSCPCF model and PCF model. Their root - mean - squarestandard deviations of 24.89 cm-1 and 29.08 cm-1 were reached to experimental crystal-field energies. This shows that the DSCPCF model can fit the experimental crystal - field en-ergies better than the PCF model. At the same time, the electronic energy- level structuresof Er3+ in Cs3Lu2CI9,Cs3Lu2Br9 and Cs3Y2I9 were analyzed in detail. Along the series Cl→Br→I, because of the increased covalency of the Er3+—X- bond the energy baricenters ofEr3+ ion shifted toward red wave, and the total crystal - field splittings of the multiplets de-creased. |
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| Keywords: | rare earth complexes erbium ion coordination field energy level C 3v symmetry field |
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