Dodecahydrogen uranium: an icosahedral f-electron superatom with 26-electron shell structure
Abstract
A new icosahedral superatom UH12 is reported and analyzed using post-Hartree-Fock multiconfigurational methods. A RASSCF/CASPT2/RASSI/SINGLE_ANISO workflow is employed to determine the electronic energy levels and magnetic properties. Superatomic characteristics, such as orbital topologies and shell filling order, are discussed. The high hydrogen-to-uranium ratio and potential for optically stimulated decomposition make UH12 worth investigation in the context of hydrogen storage. The electric-dipole transition oscillator strengths of the molecule vanish, while its lowest electronic transitions fall in the THz and infrared ranges. The lowest septet manifold exhibits crystal-field splitting into a 1+3+3 pattern, as expected from icosahedral symmetry. In turn, the interlevel gaps within these crystal-field triplets are 30-150 GHz (1-5 cm−1). The molecule is magnetically isotropic at low fields, while its levels exhibit higher-order Zeeman anisotropy that becomes significant around 2 Tesla. These properties suggest potential relevance for quantum computing, quantum communication, and quantum memory, including qubit- and qudit-based architectures.
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BibTeX
@misc{shyichuk2026dodecahydrogen,
title = {{Dodecahydrogen uranium: an icosahedral f-electron superatom with 26-electron shell structure}},
author = {Andrii Shyichuk and Eugeniusz Zych},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.01863},
eprint = {2609.01863},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.01863},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Dodecahydrogen uranium: an icosahedral f-electron superatom with 26-electron shell structure
AU - Andrii Shyichuk
AU - Eugeniusz Zych
PY - 2026
DA - 2026/09/01
PB - arXiv
DO - 10.48550/arxiv.2609.01863
UR - https://arxiv.org/abs/2609.01863
AB - A new icosahedral superatom UH_12 is reported and analyzed using post-Hartree-Fock multiconfigurational methods. A RASSCF/CASPT2/RASSI/SINGLE_ANISO workflow is employed to determine the electronic energy levels and magnetic properties. Superatomic characteristics, such as orbital topologies and shell filling order, are discussed. The high hydrogen-to-uranium ratio and potential for optically stimulated decomposition make UH_12 worth investigation in the context of hydrogen storage. The electric-dipole transition oscillator strengths of the molecule vanish, while its lowest electronic transitions fall in the THz and infrared ranges. The lowest septet manifold exhibits crystal-field splitting into a 1+3+3 pattern, as expected from icosahedral symmetry. In turn, the interlevel gaps within these crystal-field triplets are 30-150 GHz (1-5 cm^−1). The molecule is magnetically isotropic at low fields, while its levels exhibit higher-order Zeeman anisotropy that becomes significant around 2 Tesla. These properties suggest potential relevance for quantum computing, quantum communication, and quantum memory, including qubit- and qudit-based architectures.
ER -