Relativistic Equation-of-Motion Coupled-Cluster Calculations at the Uranium L-edge

Misael, Wilken; Severo Pereira Gomes, Andre

Document type :

Autre communication scientifique (congrès sans actes - poster - séminaire...): Communication dans un congrès avec actes

Title :

Relativistic Equation-of-Motion Coupled-Cluster Calculations at the Uranium L-edge

Author(s) :

Misael, Wilken [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Severo Pereira Gomes, Andre [Auteur]

Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]

Conference title :

CONEXS Conference 2021: Emerging Trends in X-Ray Spectroscopy.

City :

Didcot

Country :

Royaume-Uni

Start date of the conference :

2021-03-15

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique Quantique [quant-ph]

English abstract : [en]

Actinides are broadly used in several fields of science and technology, among other as catalysts in chemical processes [1, 2]. To characterize their behavior one often employs spectroscopic techniques, and among existing ...
Show more >Actinides are broadly used in several fields of science and technology, among other as catalysts in chemical processes [1, 2]. 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[3]. Analyzing such spectra requires theoretical models capable of describing the electronic structure of actinide species in the ground and excited states[4]. This, in turn requires the use of approaches describing both electron correlation and relativistic effects [5]. In this work we showcase the use of the Core-Valence-Separated Equation-of-Motion Coupled-Cluster Singles and Doubles (CVS-EOM-CCSD) framework [6] recently implemented in the DIRAC code [7] to obtain the core ionized and excited at the uranium Ledge in the gas phase (for the isoelectronic species UO 2+ 2 , OUN + and UN 2) and in a crystal environment (for UO 2+ 2 in Cs 2 UO 2 Cl 4). For the latter, we combine CVS-EOM-CCSD with the Frozen Density Embedding (FDE) method [8].Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :