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Core-Level X-Ray Spectroscopies With Relativistic Hamiltonians: The Uranyl Ion Case


Actinides are broadly used in several fields of science and technology, among other as catalysts in chemical processes [1]. To characterize their behavior one often employs spectroscopic techniques, and among existing methods X-ray spectroscopy is particularly promising in the context of actinides given its great sensitivity and selectivity. With the introduction of advanced X-ray spectroscopy techniques and light sources in recent years, it has recently become possible to investigate different core states of uranium-containing complexes. Analyzing such spectra requires theoretical models capable of describing the electronic structure of actinide species in the ground and excited states. This, in turn requires the use of approaches describing both electron correlation and relativistic effects. In this work we showcase the use of the Core–Valence-Separated Equation-of-Motion Coupled-Cluster Singles and Doubles (CVS-EOM-CCSD) framework recently implemented in the DIRAC code [2,3] to investigate the core excited and ionized states of the uranyl ion (UO22+) in the gas phase and at the crystalline environment of the dicesium uranyl tetrachloride (Cs2UO2Cl4). For the latter, we combine the CVS-EOM-CCSD method with the Frozen Density Embedding (FDE) method [4]. [1] RG Denning. In:The Journal of Physical Chemistry A111.20 (2007), pp. 4125–4143. [2] Loıc Halbert et al. In: Journal of Chemical Theory and Computation17.6 (2021),pp. 3583–3598. [3] Trond Saue et al. In:The Journal of Chemical Physics152.20 (2020), p. 204104. [4] ASP Gomes et al. In:Physical Chemistry Chemical Physics15.36 (2013), pp. 15153–15162. Physical Chemistry Chemical Physics15.36 (2013), pp. 15153–15162
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hal-03341123 , version 1 (10-09-2021)


  • HAL Id : hal-03341123 , version 1


Wilken Aldair Misael, André Severo Pereira Gomes. Core-Level X-Ray Spectroscopies With Relativistic Hamiltonians: The Uranyl Ion Case. 57th Symposium on Theoretical Chemistry - Universität Würzburg, Sep 2021, Würzburg, Germany. ⟨hal-03341123⟩
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