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- W3089710622 abstract "Ligand field theory (LFT) calculations of energy levels were performed for the neutral actinide monooxides (AnO) and their singly and doubly ionized cations (AnO+ and AnO2+ by treating the molecular electronic states as Anm+ free-ion energy levels (where An ∈ Th through Lr and m=1, 2, 3, or 4) perturbed by the electric field of O2- or O-. LFT parameters obtained from fits to the energy levels of ThO, ThO+, UO, and UO+ were used to compute molecular energy levels for the lowest energy (maximum Sc, maximum Lc) 5f-core states of An4+, An3+, An2+, and An+ for the majority of the An4+O2-, An3+O-, An3+O2-, An2+O-, An2+O2- , and An+O- electronic configurations. Simple linear relationships enabled predictions of the dissociation energies for AnO, AnO+ and AnO2+ (where An ∈ Bk through Lr) and ionization energies for AnO and AnO+ (where An ∈ Bk through Lr), mainly based on recent accurate experimental data for the ionization energies of An atoms (where An ∈ Fm, Md, No, and Lr) and correlations with the energetics of the atoms and ions." @default.
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- W3089710622 date "2020-10-01" @default.
- W3089710622 modified "2023-09-23" @default.
- W3089710622 title "The Electronic Structure of the Actinide Oxides and Their Singly and Doubly Charged Cations: A Ligand Field Approach" @default.
- W3089710622 doi "https://doi.org/10.22541/au.160157644.45026152" @default.
- W3089710622 hasPublicationYear "2020" @default.
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