| CsCdBr3晶体中Nd3+离子的晶体场能级计算 |
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| 引用本文： | 李彩云,王永明,杨勤,范英芳.CsCdBr3晶体中Nd3+离子的晶体场能级计算[J].分子科学学报,2009,25(4). |
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| 作者姓名： | 李彩云 王永明 杨勤 范英芳 |
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| 作者单位： | 1. 武警学院基础部,河北,廊坊,065000
2. 山西大学分子科学研究所,山西,太原,030006 |
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| 基金项目： | 山西省自然科学基金资助项目 |
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| 摘 要： | 在C3v点群对称场中,运用双层点电荷和点电荷配位场模型计算了CscdBR3晶体中Nd3+离子的65个配位场能级,与实验能级值相比,它们的均方根偏差分别为29.27和36.25cm-1.结果表明:双层点电荷模型引入键电荷q是成功的,它能够更准确地反映中心离子与配体之间相互作用的真实情况,对研究C3v对称场中稀土离子的光谱特性具有非常重要的意义.
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| 关 键 词： | CsCdBr3晶体 钕离子 能级计算 |
Computation of ligand field energy levels of Nd3+ in CsCdBr3 crystal |
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| LI Cai-yun,WANG Yong-ming,YANG Qin,FAN Ying-fang.Computation of ligand field energy levels of Nd3+ in CsCdBr3 crystal[J].Journal of Molecular Science,2009,25(4). |
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| Authors: | LI Cai-yun WANG Yong-ming YANG Qin FAN Ying-fang |
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| Institution: | 1.Department of Basic Course;the Armed Police Academy;Langfang 065000;China;2.Institute of Molecular Science;Shanxi University;Taiyuan 030006;China |
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| Abstract: | In C3v point group symmetry,crystal field energy levels of Nd3+ in CsCdBr3 were calculated on the basis of DSCPCF and PCF models.As compared with the experimental values of crystal field energy levels,the root-mean-square standard deviation of 65 energy levels is 29.27 and 36.25 cm-1,respectively.The result shows that the DSCPCF model can reflect the reality of interaction of central ion and ligands because of introducing bond electric charge q,which is key factor to study optical spectra of rare earth ion ... |
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| Keywords: | CsCdBr3 Nd3+ energy levels |
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