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

Roberto Car, R. A. Meuli, J. Buttet

Research output: Contribution to journalArticle

16 Scopus citations

Abstract

The potential energy curves for the ground states of Na2 and Na2 + are calculated within the local spin-density approximation, using model pseudopotentials 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.

Original languageEnglish (US)
Pages (from-to)4511-4516
Number of pages6
JournalThe Journal of Chemical Physics
Volume73
Issue number9
DOIs
StatePublished - Jan 1 1980
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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