Pseudopotential spin-density functional calculation of the ground state properties of Na2 and Na2+

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Etat: Serval
Version: Final published version
ID Serval
serval:BIB_82F98B9D1262
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Titre
Pseudopotential spin-density functional calculation of the ground state properties of Na2 and Na2+
Périodique
Journal of Chemical Physics
Auteur(s)
Car R., Meuli R.A., Buttet J.
ISSN
0021-9606
Statut éditorial
Publié
Date de publication
1980
Peer-reviewed
Oui
Volume
73
Numéro
9
Pages
4511-4516
Langue
anglais
Résumé
The potential wnergy curves for the ground states of Na2 and Na2+ are calculated within the local spin-density approximation, using model pseudopentials to simulate core effects. Our results compare very well with the experimental data and the results of much more elaborate configuration interaction calculations. We also find that at intermediate nuclear separations, where the local density approximation breaks down, the local spin-density formalism still allows a good description of the binding energy curve.
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Création de la notice
08/02/2010 16:53
Dernière modification de la notice
03/03/2018 18:51
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