ThH5: An Actinide‐Containing Superhalogen Molecule

Thorium and its compounds have been widely investigated as important nuclear materials. Previous research focused on the potential use of thorium hydrides, such as ThH2, ThH4, and Th4H15, as nuclear fuels. Here, we report studies of the anion, ThH5−, by anion photoelectron spectroscopy and computations. The resulting experimental and theoretical vertical detachment energies (VDE) for ThH5− 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 ThH5− anion and showed its neutral counterpart, ThH5 to be a superhalogen. ThH5−, which exhibits a C4v structure with five Th−H single bonds, possesses the largest known H/M ratio among the actinide elements, M. The adaptive natural density partitioning (AdNDP) method was used to further analyze the chemical bonding of ThH5− and to confirm the existence of five Th−H single bonds in the ThH5− molecular anion. An actinide superhalogen cluster with a high hydrogen/metal ratio is reported.