Structures of small water clusters using gradient-corrected density functional theory

Research output: Contribution to journalArticle


Research units

  • IBM Zurich Research Laboratory
  • Swiss Federal Institute of Technology Lausanne
  • University of Geneva
  • Harvard University
  • Rutgers - The State University of New Jersey, Piscataway


The structures of small water clusters (up to 8 molecules) have been studied using gradient-corrected density functional theory and ab initio molecular dynamics. For smaller clusters (3, 4 and 6 molecules) ring structures were found to be the most stable, while for octamers three-dimensional structures are lower in energy. All our results are in good agreement with existing HF-based calculations. We have also calculated the hydrogen stretching frequencies for the dimer and trimer.


Original languageEnglish
Pages (from-to)208-213
Number of pages6
JournalChemical Physics Letters
Issue number2-3
Publication statusPublished - 21 May 1993
MoE publication typeA1 Journal article-refereed

ID: 5455429