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The Electronic Structure of the Actinide Oxides and Their Singly and Doubly Charged Cations: A Ligand Field Approach
  • Leonid Kaledin,
  • Alex Kaledin,
  • Michael Heaven
Leonid Kaledin
Emory University
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Alex Kaledin
Emory University
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Michael Heaven
Emory University
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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.

Peer review status:Published

01 Oct 2020Submitted to International Journal of Quantum Chemistry
01 Oct 2020Submission Checks Completed
01 Oct 2020Assigned to Editor
28 Oct 2020Reviewer(s) Assigned
23 Nov 2020Review(s) Completed, Editorial Evaluation Pending
23 Nov 2020Editorial Decision: Revise Minor
27 Nov 20201st Revision Received
28 Nov 2020Submission Checks Completed
28 Nov 2020Assigned to Editor
01 Dec 2020Reviewer(s) Assigned
01 Dec 2020Review(s) Completed, Editorial Evaluation Pending
01 Dec 2020Editorial Decision: Accept
21 Dec 2020Published in International Journal of Quantum Chemistry. 10.1002/qua.26588