期刊
INORGANIC CHEMISTRY
卷 55, 期 14, 页码 6853-6860出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.6b00367
关键词
-
Detailed experimental data on UPO4Cl comprising single-crystal UV/vis/NIR spectra and temperature-dependent magnetic susceptibilities form the basis for the investigation of the electronic structure of the U4+. cation in UPO4Cl. For modeling of the observed physical properties the angular overlap model (AOM) was successfully employed. The computations were performed using the newly developed computer program BonnMag. The calculations show that all electronic transitions and the magnetic susceptibility as well as its temperature dependence are well-reproduced within the AOM framework. Using Judd-Ofelt theory BonnMag allows estimation of the relative absorption coefficients of the electronic transitions with reasonable accuracy. Ligand field splitting for states originating from f-electron configurations are determined. Slater-Condon-Shortley parameters and the spin-orbit coupling constant for U4+ were taken from literature. The good transferability of AOM parameters for U4+ is confirmed by calculations of the absorption spectra of UP2O7 and (U2O)(PO4)(2). The effect of variation of the fit parameters is investigated. AOM parameters for U4+ (5f) are compared to those of the rare-earth elements (4f) and transition metals (3d).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据