Ultrasoft Pseudopotentials for Lanthanide Solvation Complexes: Core Or Valence Character of the 4F Electrons Rodolphe Pollet, C
Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons Rodolphe Pollet, C. Clavaguéra, J.-P. Dognon To cite this version: Rodolphe Pollet, C. Clavaguéra, J.-P. Dognon. Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons. Journal of Chemical Physics, American Institute of Physics, 2006, 124, pp.164103 - 1-6. 10.1063/1.2191498. hal-00083928 HAL Id: hal-00083928 https://hal.archives-ouvertes.fr/hal-00083928 Submitted on 21 Jul 2006 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons Rodolphe Pollet,∗ Carine Clavagu´era, Jean-Pierre Dognon Theoretical Chemistry Laboratory DSM/DRECAM/SPAM-LFP (CEA-CNRS URA2453) CEA/SACLAY, Bat. 522, 91191 GIF SUR YVETTE, FRANCE March 6, 2006 Abstract The 4f electrons of lanthanides, because of their strong localiza- tion in the region around the nucleus, are traditionally included in a pseudopotential core. This approximation is scrutinized by optimizing 3+ the structures and calculating the interaction energies of Gd (H2O) 3+ and Gd (NH3) microsolvation complexes within plane wave PBE cal- culations using ultrasoft pseudopotentials where the 4f electrons are included either in the core or in the valence space.
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