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ThH 5 : An Actinide‐Containing Superhalogen Molecule
Author(s) -
Marshall Mary,
Zhu Zhaoguo,
Harris Rachel,
Bowen Kit H.,
Wang Wei,
Wang Jie,
Gong Chu,
Zhang Xinxing
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000918
Subject(s) - actinide , thorium , chemistry , molecule , ion , x ray photoelectron spectroscopy , spectroscopy , density functional theory , radiochemistry , crystallography , analytical chemistry (journal) , computational chemistry , nuclear chemistry , uranium , nuclear physics , physics , organic chemistry , nuclear magnetic resonance , quantum mechanics
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. 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.