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

K. Laasonen, M. Parrinello, Roberto Car, Changyol Lee, David Vanderbilt

Research output: Contribution to journalArticle

157 Scopus citations

Abstract

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 (US)
Pages (from-to)208-213
Number of pages6
JournalChemical Physics Letters
Volume207
Issue number2-3
DOIs
StatePublished - May 21 1993

All Science Journal Classification (ASJC) codes

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

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