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

Details

Ressource 1Request a copy Sous embargo indéterminé.
State: Public
Version: Final published version
Serval ID
serval:BIB_82F98B9D1262
Type
Article: article from journal or magazin.
Collection
Publications
Title
Pseudopotential spin-density functional calculation of the ground state properties of Na2 and Na2+
Journal
Journal of Chemical Physics
Author(s)
Car R., Meuli R.A., Buttet J.
ISSN
0021-9606
Publication state
Published
Issued date
1980
Peer-reviewed
Oui
Volume
73
Number
9
Pages
4511-4516
Language
english
Abstract
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.
Web of science
Create date
08/02/2010 16:53
Last modification date
20/08/2019 15:42
Usage data