Cr3+在 AlBr3·6H2O晶体中电子顺磁共振光谱的理论研究

J4 ›› 2008, Vol. 43 ›› Issue (5): 24-26 .doi:

Cr3+在 AlBr3·6H2O晶体中电子顺磁共振光谱的理论研究

王敏杰,朱连轩*,林爱英

河南农业大学理学院, 河南郑州 450002

收稿日期:1900-01-01 修回日期:1900-01-01 出版日期:2006-10-24 发布日期:2006-10-24
通讯作者: 王敏杰

Theoretical study of electron paramagnetic resonance of Cr3+ ions in AlBr3·6H2O crystals

WANG Min-jie, ZHU Lian-xuan*, LIN Ai-ying

College of Sciences, Henan Agricultural University, Zhengzhou 450002, Henan, China

Received:1900-01-01 Revised:1900-01-01 Online:2006-10-24 Published:2006-10-24
Contact: WANG Min-jie

摘要/Abstract

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°。

关键词: AlBr3·6H2O: Cr3+;自旋轨道耦合;电子顺磁共振(EPR);晶场结构

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.

Key words: AlBr3·6H2O:Cr3+; spin-orbit coupling; electron paramagnetic resonance(EPR); crystal field structure

中图分类号:

O737

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]. J4, 2008, 43(5): 24-26 .

WANG Min-jie,ZHU Lian-xuan*,LIN Ai-ying . Theoretical study of electron paramagnetic resonance of Cr3+ ions in AlBr3·6H2O crystals[J]. J4, 2008, 43(5): 24-26 .

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