First-principles analysis method for the f–d transitions of heavy metal ions
First-principles analysis method for the f–d transitions of heavy metal ions
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DOI：
10.1016/j.jallcom.2003.11.045
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发表时间：
2004-07
影响因子：
6.2
通讯作者：
T. Ishii;K. Fujimura;K. Sato;M. Brik;K. Ogasawara
中科院分区：
文献类型：
--
作者：
T. Ishii;K. Fujimura;K. Sato;M. Brik;K. Ogasawara
应用基于分子轨道（MO）理论的第一性原理多电子方法分析了LiYF4（YLF）晶体中（PrF8）5−团簇和（UF8）4−团簇的5f-6d跃迁。f-d波段的强峰主要分配给d能级的前三个配场分量的跃迁。原则上，所有的峰都可以用各种单电子跃迁之间的混合来解释。U4+:YLF中5f能级的自旋轨道分裂较大，导致其峰的分配与Pr3+:YLF不同。
A newly developed first-principles many-electron method which is based on molecular orbital (MO) theory is applied to the analysis of the 4f–5d transition of a (PrF8)5−cluster and the 5f–6d transition of a (UF8)4−cluster in LiYF4(YLF) crystal. Strong peaks in the f–d bands are mainly assigned to the transitions to the first three ligand–field components in the d levels. In principles, all peaks are interpreted by mixtures between various one-electron transitions. The larger spin–orbit splitting in the 5f levels in U4+:YLF leads to the assignment of peaks different from Pr3+:YLF.