Communication Dans Un Congrès Année : 2025

Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: Volatility, 5f/6d Orbital Contributions, and Spectral Signatures

Résumé

Understanding the chemistry and spectroscopy of actinides remains a major challenge due to the scarcity of experimental data, strong relativistic effects, and the complex electronic structure of 5f elements. In this talk, I will present recent advances in quantum-chemical modeling of actinide systems, focusing on plutonium oxides, protactinium clusters, and uranium species in solution. Multi-reference relativistic methods allow us to reliably describe the thermodynamics and spectral signatures of volatile Pu compounds, shedding light on nuclear accident scenarios and contributing to the refinement of safety databases. Theoretical insights into the peculiar bonding of Pa(V) clusters highlight the role of 5f orbitals in stabilizing structures absent in lighter homologues. Finally, vibronically resolved simulations of uranyl luminescence and U(IV) UV-vis spectra demonstrate how theory can complement experiments in unraveling actinide speciation in complex environments. Overall, these studies illustrate the predictive power of quantum chemistry for actinide science, bridging microscopic bonding descriptions with macroscopic observables relevant to nuclear safety and environmental applications.

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Dates et versions

hal-05218012 , version 1 (21-08-2025)

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  • HAL Id : hal-05218012 , version 1

Citer

Valérie Vallet, André Severo Pereira Gomes, Florent Réal. Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: Volatility, 5f/6d Orbital Contributions, and Spectral Signatures. RCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France. ⟨hal-05218012⟩
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