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.
In C3v point group syrmnetry, 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 in C3v synunetry field.
出处
《分子科学学报》
CAS
CSCD
北大核心
2009年第4期273-277,共5页
Journal of Molecular Science
基金
山西省自然科学基金资助项目(961003)
