Ar n HF van der Waals clusters revisited. I. New low-energy isomeric structures for n=6-13.
New low-lying isomeric structures of Ar(n)HF clusters are reported for n=6-13. They were determined using simulated annealing and evolutionary programming, 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(7)HF 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(n)HF clusters in helium nanodroplets. A new type of low-energy local minima were determined for n=9-13 clusters.
Xu
Minzhong
M
Department of Chemistry, New York University, New York, NY 10003, USA.
Jiang
Hao
H
Bacić
Zlatko
Z