Bond properties of Be3-7 clusters

Pamidighantam V. Sudhakar, Koop Lammertsma

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)


Geometries, binding energies, and bonding properties have been investigated for the Be3-7 clusters with ab initio molecular orbital theory using double (6-31G*) and triple [6-311(+)G*] ζ-basis sets with inclusion of the effects of electron correlation estimated with the Møller-Plesset perturbation (up to full MP4) and coupled cluster (QCI) theories. The geometries and binding energies suggest that the single-reference approach gives already reasonable results for Be5. For the larger clusters Bader's electron density analyses reveals small concentrations of charge within groups of three Be atoms.

Original languageEnglish
Pages (from-to)7929-7937
Number of pages9
JournalJournal of Chemical Physics
Issue number10
Publication statusPublished - 1993
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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