Ab initio calculations on small lithium clusters

R. Rousseau, D. Marx

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)


We present a systematic study of the optimized geometries of several small closed-shell lithium clusters, as well as energy differences between isomers, using a variety of density functional and post-Hartree-Fock quantum chemical methods. Using different Gaussian basis sets we compare and contrast the results of the calculations for Li[Formula Presented], Li[Formula Presented], Li[Formula Presented], Li[Formula Presented], and Li[Formula Presented] including two and three isomers of the latter two clusters, respectively. On the basis of these results a few guidelines for economically but nevertheless reliably studying lithium clusters are proposed.

Original languageEnglish
Pages (from-to)617-625
Number of pages9
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Issue number1
Publication statusPublished - 1997

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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