Electronic properties of alkali trimers

José Luís Martins, Roberto Car, Jean Buttet

Research output: Contribution to journalArticle

156 Scopus citations

Abstract

The electronic properties of the alkali trimers Li3, Na 3, and K3 are studied using the pseudopotential and the local-spin-density approximations. More than 100 configurations were calculated for each trimer in order to obtain a complete picture of the adiabatic Born-Oppenheimer surfaces. The equilibrium geometry of the trimers are Jahn-Teller distortions of an equilateral triangle. Although the three surfaces are quite similar, Li3 is more affected than Na3 or K 3 by the dynamical character of the Jahn-Teller distortion. The calculated ionization potentials agree very well with the experimental values and the qualitative features of the Born-Oppenheimer surface are confirmed by recent ESR experiments.

Original languageEnglish (US)
Pages (from-to)5646-5655
Number of pages10
JournalThe Journal of chemical physics
Volume78
Issue number9
DOIs
StatePublished - Jan 1 1983
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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