Ab initio molecular dynamics of pseudorotating Li5

Douglas A. Gibson, Emily A. Carter

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

The geometry of the Li5 cluster has been optimized at the generalized valence bond (GVB) and complete active space self-consistent field (CASSCF) levels of theory utilizing ab initio molecular dynamics (AIMD) simulated annealing. The cluster is found to have a planar structure and pseudorotates on a time scale of picoseconds or faster at temperatures as low as 77 K. It is therefore quite likely that the pseudorotating Li5 cluster observed in prior EPR experiments at 77 K is planar, though it was originally suggested to be a trigonal bipyramid. Vibrational frequencies have also been calculated for the optimized structure and for the pseudorotation transition state.

Original languageEnglish (US)
Pages (from-to)266-272
Number of pages7
JournalChemical Physics Letters
Volume271
Issue number4-6
DOIs
StatePublished - Jun 13 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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