Ab initio calculations on small lithium clusters

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Abstract

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 Li2, Li3+ , Li4, Li5+, and Li6 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
Volume56
Issue number1
Publication statusPublished - 1997

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lithium
isomers
geometry
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio calculations on small lithium clusters. / Rousseau, Roger; Marx, D.

In: Physical Review A, Vol. 56, No. 1, 1997, p. 617-625.

Research output: Contribution to journalArticle

Rousseau, R & Marx, D 1997, 'Ab initio calculations on small lithium clusters', Physical Review A, vol. 56, no. 1, pp. 617-625.
Rousseau, Roger ; Marx, D. / Ab initio calculations on small lithium clusters. In: Physical Review A. 1997 ; Vol. 56, No. 1. pp. 617-625.
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