Titre :

Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species

Auteur(s) :

Halbert, Loïc [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Yuan, Xiang [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]

Titre de la manifestation scientifique :

ATAS-AnXAS

Ville :

Grenoble

Pays :

France

Date de début de la manifestation scientifique :

2022-10-17

Date de publication :

2022-08-31

Discipline(s) HAL :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

Résumé en anglais : [en]

Accurate electronic structure calculations have become an indispensable tool to understand the molecular proper- ties of heavy and superheavy elements. Such approaches help make sense of the underlying complex physical ...
Lire la suite >Accurate electronic structure calculations have become an indispensable tool to understand the molecular proper- ties of heavy and superheavy elements. Such approaches help make sense of the underlying complex physical processes probed by experiments, or in the case such experiments are unfeasible due to the heavy elements’ radi- otoxicity.In this contribution I will outline our efforts pertaining to the development of coupled cluster approaches based on four-component Hamiltonians for ground-state properties as well as for valence and core excitation and ionization spectra [1-4], and their application to investigating actinides and super heavy elements [2, 3, 5].Furthermore, I will outline how these can be combined with more approximate approaches through embedding theories [6], to enable the investigation of heavy element species in complex environments such as in solution.<br>Funding: ANR-11-LABX-0005-01, ANR-19-CE29-0019, ANR-16-IDEX-0004, DE-AC05-00OR22725.<br><br>[1] J. Pototschnig et al., J. Chem. Theory Comput. (2021) 17, 5509 <a href="http://doi.org/10.1021/acs.jctc.1c00260">10.1021/acs.jctc.1c00260</a><br>[2] X. Yuan, L. Visscher, A. S. P. Gomes, J. Chem. Phys. (in press) (2022). <a href="http://doi.org/10.1063/5.0087243">10.1063/5.0087243</a><br>[3] A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Chem. Phys. (2018) 149, 174113 <a href="http://doi.org/10.1063/1.5053846">10.1063/1.5053846</a><br>[4] L. Halbert, M. L. Vidal, A. Shee, S. Coriani, A. S. P. Gomes, J. Chem. Theory Comput. (2021) 17, 3583 <a href="http://doi.org/10.1021/acs.jctc.0c01203">10.1021/acs.jctc.0c01203</a><br>[5] S. Kervazo, F. Réal, F. Virot, A. S. P. Gomes, V. Vallet, Inorg. Chem. (2019) 58, 14507 <a href="http://doi.org/10.1021/acs.inorgchem.9b02096">10.1021/acs.inorgchem.9b02096</a><br>[6] Y . Bouchafra, A. Shee, F . Réal, V. Vallet, A.S.P . Gomes, Phys. Rev . Lett. (2018) 121, 266001 <a href="http://doi.org/10.1103/PhysRevLett.121.266001">10.1103/PhysRevLett.121.266001</a><br>Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Nationale

Vulgarisation :

Non

Projet ANR :

Physiques et Chimie de l'Environnement Atmosphérique
Calcul de la diffusion inélastique résonante de rayons X pour toute la classification périodique
ULNE

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL