Route to Chemical Accuracy for Computational Uranium Thermochemistry

Benchmark spinor-based relativistic coupled-cluster calculations for the ionization energies of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide molecule (UO2) and for the bond dissociation energies of UO and UO2 are reported. The accuracy of these calculations in the tr...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2022-11, Vol.18 (11), p.6732-6741
Main Authors: Zhang, Chaoqun, Cheng, Lan
Format: Article
Language:English
Subjects:
Accuracy
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Mathematical analysis
Oxidation
Quantum chemistry
Quantum Electronic Structure
Relativistic effects
Thermochemistry
Uranium
Uranium dioxide
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Summary:Benchmark spinor-based relativistic coupled-cluster calculations for the ionization energies of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide molecule (UO2) and for the bond dissociation energies of UO and UO2 are reported. The accuracy of these calculations in the treatments of relativistic, electron-correlation, and basis-set effects is analyzed. The intrinsic convergence of the computed results and the favorable comparison with the experimental values demonstrate the unique applicability of the spinor representation of quantum-chemical methods to open-shell uranium-containing atomic and molecular species with uranium oxidation states ranging from U(0) to U­(V).
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.2c00812