Calculations of Complete 4fn and 4fn-1 5d1 Energy Level Schemes of Free Trivalent Rare-Earth Ions
Calculations of Complete 4fn and 4fn-1 5d1 Energy Level Schemes of Free Trivalent Rare-Earth Ions
复制标题
自由三价稀土离子的完整 4fn 和 4fn-1 5d1 能级方案的计算
DOI：
10.1143/jjap.43.l611
复制
发表时间：
2004
期刊：
影响因子：
--
通讯作者：
I. Tanaka
中科院分区：
文献类型：
--
作者：
K. Ogasawara;Shinta Watanabe;Y. Sakai;H. Toyoshima;T. Ishii;M. Brik;I. Tanaka
本文对稀土三价离子4fn和4fn-15 d1电子组态进行了完整的能级方案计算。对4fn组态采用半经验哈密顿量计算，对4fn-15 d1组态采用完全相对论第一性原理多电子方法计算。结果，Dieke图在4fn电子配置的情况下扩展到约200000 cm-1，在4fn-1 5d 1电子配置的情况下扩展到约370000 cm-1。计算出的能级被绘制成原子序数的函数。
Calculations of complete energy level schemes for 4fn and 4fn-1 5d1 electronic configurations of free trivalent rare-earth ions have been performed. Semi-empirical Hamiltonian was used for the calculation of 4fn configuration while a fully relativistic first-principles many-electron method was used for the calculation including 4fn-1 5d1 configuration. As a result, Dieke's diagram is extended to about 200000 cm-1 in the case of 4fn electronic configurations and about 370000 cm-1 in the case of 4fn-1 5d1 electronic configurations. Calculated energy levels are plotted as a function of the atomic number.