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DOE OSTI · 1782018

ThH 5 : An Actinide–Containing Superhalogen Molecule

Marshall, Mary·Zhu, Zhaoguo·Harris, Rachel·Bowen, Kit H.·Wang, Wei·Wang, Jie·Gong, Chu·Zhang, Xinxing
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Abstract

Thorium and its compounds have been widely investigated as important nuclear materials. Previous research focused on the potential use of thorium hydrides, such as ThH 2 , ThH 4 , and Th 4 H 15 , as nuclear fuels. Here, we report studies of the anion, ThH 5 , by anion photoelectron spectroscopy and computations. The resulting experimental and theoretical vertical detachment energies (VDE) for ThH 5 are 4.09 eV and 4.11 eV, respectively. These values and the agreement between theory and experiment facilitated the characterization of the structure of the ThH 5 anion and showed its neutral counterpart, ThH 5 to be a superhalogen. ThH 5 , which exhibits a C 4v structure with five Th–H single bonds, possesses the largest known H/M ratio among the actinide elements, M. Here, the adaptive natural density partitioning (AdNDP) method was used to further analyze the chemical bonding of ThH 5 – and to confirm the existence of five Th–H single bonds in the ThH 5 – molecular anion.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYactinidesanion photoelectron spectroscopyhydridessuperhalogenthorium

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Marshall, Mary, Zhu, Zhaoguo, Harris, Rachel, Bowen, Kit H., Wang, Wei, Wang, Jie, Gong, Chu, Zhang, Xinxing. 2020-11-28. ThH 5 : An Actinide–Containing Superhalogen Molecule. https://doi.org/10.1002/cphc.202000918

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