Ar nHF van der Waals clusters revisited. I. New low-energy isomeric structures for n=6-13

Minzhong Xu, Hao Jiang, Zlatko Bačić

Research output: Contribution to journalArticle

Abstract

New low-lying isomeric structures of Ar nHF clusters are reported for n = 6-13. They were determined using simulated annealing and evolutionary programing, for pairwise additive intermolecular potential energy surfaces. New global minima were found for the clusters with n = 7, 10, 11. The new lowest-energy structure of Ar 7HF and several new local minima for n = 6, 7 clusters have the HF bound on a threefold surface site, consistent with the recent spectroscopic data for Ar nHF clusters in helium nanodroplets. A new type of low-energy local minima were determined for n = 9-13 clusters.

Original languageEnglish (US)
Article number8
Pages (from-to)11045-11052
Number of pages8
JournalJournal of Chemical Physics
Volume121
Issue number22
DOIs
StatePublished - Dec 8 2004

ASJC Scopus subject areas

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

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