发表机构
University of Wrocław（弗罗茨瓦夫大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
研究报道新型二十面体超原子UH₁₂，采用多组态方法分析其电子结构与磁性，发现其兼具储氢潜力与量子应用价值。
AI 中文摘要
本文报道并分析了一种新型二十面体超原子UH₁₂，采用后哈特里-福克多组态方法开展研究。使用RASSCF/CASPT2/RASSI/SINGLE_ANISO工作流程确定其电子能级与磁性，讨论了轨道拓扑、壳层填充顺序等超原子特征。UH₁₂具有高氢铀比，且存在光激发分解的可能性，因此在储氢领域值得研究。该分子的电偶极跃迁振子强度为零，最低电子跃迁处于太赫兹和红外波段。最低七重态多重态因二十面体对称性发生晶体场分裂，呈现1+3+3的模式，这些晶体场三重态的能级间隔为30-150 GHz（1-5 cm⁻¹）。该分子在低场下磁各向同性，而其能级在约2特斯拉时表现出显著的高阶塞曼各向异性。这些特性表明其在量子计算、量子通信、量子存储领域具有潜在应用价值，包括基于量子比特和量子多态的架构。
英文摘要
A new icosahedral superatom UH$_{12}$ is reported and analyzed using post-Hartree-Fock multiconfigurational methods. A RASSCF/CASPT2/RASSI/SINGLE_ANISO workflow is employed to determine the electronic energy levels and magnetic properties. Superatomic characteristics, such as orbital topologies and shell filling order, are discussed. The high hydrogen-to-uranium ratio and potential for optically stimulated decomposition make UH$_{12}$ worth investigation in the context of hydrogen storage. The electric-dipole transition oscillator strengths of the molecule vanish, while its lowest electronic transitions fall in the THz and infrared ranges. The lowest septet manifold exhibits crystal-field splitting into a 1+3+3 pattern, as expected from icosahedral symmetry. In turn, the interlevel gaps within these crystal-field triplets are 30-150 GHz (1-5 cm$^{-1}$). The molecule is magnetically isotropic at low fields, while its levels exhibit higher-order Zeeman anisotropy that becomes significant around 2 Tesla. These properties suggest potential relevance for quantum computing, quantum communication, and quantum memory, including qubit- and qudit-based architectures.
Comments14 pages, 4 figures, 4 tables, 51 references
