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 language | English (US) |
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Article number | 8 |
Pages (from-to) | 11045-11052 |
Number of pages | 8 |
Journal | Journal of Chemical Physics |
Volume | 121 |
Issue number | 22 |
DOIs | |
State | Published - Dec 8 2004 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry