CALCULATION OF CLUSTER GEOMETRIES WITH THE HELP OF HELLMANN-FEYNMAN FORCES.

Jose Luis Martins, Jean Buttet, Roberto Car

Research output: Contribution to journalArticle

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Abstract

The equilibrium geometries of Na//n clusters are calculated by letting randomly generated clusters relax under the action of the Hellmann-Feynman forces. The authors find that clusters with five atoms or less have a planar structure whereas larger clusters have closely packed three-dimensional geometries. The claculated adiabatic ionization potentials are in good agreement with the experimental appearance potentials.

Original languageEnglish (US)
Pages (from-to)239-240
Number of pages2
JournalBerichte der Bunsengesellschaft/Physical Chemistry Chemical Physics
Volume88
Issue number3
DOIs
StatePublished - Jan 1 1984

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)

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