Clusters containing open-shell molecules. II: Equilibrium structures of ArnOH Van der Waals clusters (X2∏, n = 1 to 15)

Minzhong Xu, Zlatko Bačić, Jeremy M. Hutson

Research output: Contribution to journalArticle

Abstract

The equilibrium and low-lying isomeric structures of ArnOH (X2π) clusters for n = 1 to 15 were discussed using simulated annealing calculations. It was found that in the clusters with n = 7 to 9, OH was under pentagonal pyramid formed by six Ar atoms, while the other bind to its exterior, away from OH. The analysis suggested the reconstruction of global minimum of Arn+1 by replacement of one Ar atom with OH.

Original languageEnglish (US)
Pages (from-to)4777-4786
Number of pages10
JournalJournal of Chemical Physics
Volume117
Issue number10
DOIs
StatePublished - Sep 8 2002

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ASJC Scopus subject areas

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

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