Seventeen-Coordinate Actinide Helium Complexes |
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Authors: | Prof. Nikolas Kaltsoyannis |
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Affiliation: | School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL UK |
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Abstract: | The geometries and electronic structures of molecular ions featuring He atoms complexed to actinide cations are explored computationally using density functional and coupled cluster theories. A new record coordination number is established, as AcHe173+, ThHe174+, and PaHe174+ are all found to be true geometric minima, with the He atoms clearly located in the first shell around the actinide. Analysis of AcHen3+ (n=1–17) using the quantum theory of atoms in molecules (QTAIM) confirms these systems as having closed shell, charge-induced dipole bonding. Excellent correlations (R2>0.95) are found between QTAIM metrics (bond critical point electron densities and delocalization indices) and the average Ac−He distances, and also with the incremental He binding energies. |
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Keywords: | actinides atoms in molecules coordination number density functional theory helium |
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