[U(CH)]中增强的5f-δ键合：碳K边X射线吸收光谱、磁性及计算
Enhanced 5f-δ bonding in [U(CH)]: C K-edge XAS, magnetism, and calculations.
作者信息
Qiao Yusen, Ganguly Gaurab, Booth Corwin H, Branson Jacob A, Ditter Alexander S, Lussier Daniel J, Moreau Liane M, Russo Dominic R, Sergentu Dumitru-Claudiu, Shuh David K, Sun Taoxiang, Autschbach Jochen, Minasian Stefan G
机构信息
Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA.
出版信息
Chem Commun (Camb). 2021 Sep 21;57(75):9562-9565. doi: 10.1039/d1cc03414f.
5f covalency in [U(CH)] was probed with carbon K-edge X-ray absorption spectroscopy (XAS) and electronic structure theory. The results revealed U 5f orbital participation in δ-bonding in both the ground- and core-excited states; additional 5f ϕ-mixing is observed in the core-excited states. Comparisons with U(CH) show greater δ-covalency for [U(CH)].
利用碳 K 边 X 射线吸收光谱（XAS）和电子结构理论研究了[U(CH)]中的 5f 共价性。结果表明，U 5f 轨道在基态和芯激发态均参与δ键合；在芯激发态观察到额外的 5f ϕ混合。与 U(CH)的比较表明，[U(CH)]具有更大的δ共价性。
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