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Calculations of transition rates in erbium-like ions Lu IV, Hf V and Ta VI using the Ab initio MCDHF-RCI and semi-empirical HFR methods
Atomic Data and Nuclear Data Tables ( IF 2.7 ) Pub Date : 2020-03-23 , DOI: 10.1016/j.adt.2020.101340
E. Bokamba Motoumba , S. Enzonga Yoca , P. Quinet , P. Palmeri

In the present paper, the radiative properties of three ions belonging to the erbium isoelectronic sequence, i.e. Lu IV, Hf V and Ta IV, are reported and the effect of configuration interaction on these properties are taken into account for the first time to our knowledge. These heavy elements with Z=71–73 are located near to tungsten (Z=74) in the Periodic Table and are of potential interest in controlled thermonuclear fusion. Indeed, they could be used in plasma-facing materials such as the divertors in tokamaks or/and could be generated by neutron-induced transmutations of divertor’s materials. In this work, two independent theoretical atomic structure computational approaches have been considered, i.e. the semi-empirical Hartree–Fock with relativistic corrections method (HFR) and the ab initio multiconfiguration Dirac–Hartree–Fock with subsequent relativistic configuration interaction method (MCDHF-RCI). The transition probabilities and the oscillator strengths have been calculated for 593, 820 and 1101 E1 transitions in Lu IV, Hf V and Ta VI respectively spanning the spectral range from UV to IR. Finally, this study also underlines the importance of core-valence correlations in these heavy atomic ions.



中文翻译:

使用从头算MCDHF-RCI和半经验HFR方法计算类离子Lu IV,Hf V和Ta VI的跃迁速率

在本文中,我们报道了iso等电子序列的三个离子Lu IV,Hf V和Ta IV的辐射性质,并且首次考虑到构象相互作用对这些性质的影响。 。这些重元素ž=71–73位于钨附近(ž=74)在元素周期表中,并且在受控热核聚变中具有潜在的意义。实际上,它们可用于面向等离子体的材料,例如托卡马克中的偏滤器,和/或可通过中子引起的偏滤器材料的trans变产生。在这项工作中,考虑了两种独立的理论原子结构计算方法,即具有相对论校正方法(HFR)的半经验Hartree-Fock和从头算多重配置Dirac–Hartree–Fock及其后续的相对论配置交互方法(MCDHF-RCI)。已针对Lu IV,Hf V和Ta VI中的593、820和1101 E1跃迁分别计算了从UV到IR光谱范围的跃迁概率和振荡器强度。最后,这项研究还强调了这些重原子离子中核价相关性的重要性。

更新日期:2020-03-23
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