| Cr3+在 AlBr3·6H2O晶体中电子顺磁共振光谱的理论研究 |
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| 引用本文： | 王敏杰,朱连轩,林爱英.Cr3+在 AlBr3·6H2O晶体中电子顺磁共振光谱的理论研究[J].山东大学学报(理学版),2008,43(5):24-26. |
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| 作者姓名： | 王敏杰 朱连轩 林爱英 |
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| 作者单位： | 河南农业大学理学院,河南,郑州,450002 |
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| 摘 要： | 采用半自洽场(Semi-SCF)Cr3+3d轨道径向波函数、点电荷模型和三级微扰方法,计算了AlBr3·6H2O: Cr3+晶体中Cr3+电子顺磁共振的g(g=1.9707)因子和零场分裂D(D=-0.0323),理论值与实验值(实验值g=1.976±0.001,D=-0.0325±0.0001)符合很好。并认为在AlBr3·6H2O: Cr3+晶体中取键长R(Cr3+—O2+)=0.191nm是合理的。同时Cr3+离子掺入AlBr3·6H2O中占据Al3+离子位置后,引起键角较小的改变,仅增加0.35°。
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| 关 键 词： | AlBr3·6H2O: Cr3+ 自旋轨道耦合 电子顺磁共振(EPR) 晶场结构 |
| 文章编号： | 1671-9352(2008)05-0024-03 |
| 修稿时间： | 2008年3月25日 |
Theoretical study of electron paramagnetic resonance of Cr3+ ions in AlBr3·6H2O crystals |
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| WANG Min-jie,ZHU Lian-xuan,LIN Ai-ying.Theoretical study of electron paramagnetic resonance of Cr3+ ions in AlBr3·6H2O crystals[J].Journal of Shandong University,2008,43(5):24-26. |
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| Authors: | WANG Min-jie ZHU Lian-xuan LIN Ai-ying |
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| Institution: | College of Sciences, Henan Agricultural University, Zhengzhou 450002, Henan, China |
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| Abstract: | According to the semi-SCF d-orbit radial function, the point-charge model and the third-order perturbation formulae, the g-factors(g=1.9707) and the zero-field splitting D(D=-0.0323) were calculated, and the calculated results are in good agreement with the experimental results(experimental values g=1.976±0.001, D=-0.032?5±0.0001). The bond length R=(Cr3+—O2+)=0.191nm is rational. The angle increases a little (the increment 0.35°) after the Cr3+ replace the Al3+in AlBr3·6H2O crystals. |
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| Keywords: | AlBr3·6H2O:Cr3+ spin-orbit coupling electron paramagnetic resonance(EPR) crystal field structure |
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