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Clusters containing open-shell molecules. II. Equilibrium structures of ArnOH Van der Waals clusters (X2Π, n=1 to 15)

Xu, M.Z.; Bačić, Z.; Hutson, J.M.

Clusters containing open-shell molecules. II. Equilibrium structures of ArnOH Van der Waals clusters (X2Π, n=1 to 15) Thumbnail


Authors

M.Z. Xu

Z. Bačić



Abstract

The equilibrium and low-lying isomeric structures of ArnOH (X2Π)clusters for n=1 to 15 are investigated by simulated annealing calculations. Potential energy surfaces are obtained by a pairwise-additive approach, taking into account the open-shell nature of OH X2Π and including spin-orbit coupling. It is found that the spin-orbit coupling suppresses the Jahn–Teller effect, and many of the clusters have high-symmetry structures(Cnν with n>2) which would be forbidden in the absence of spin-orbit coupling. The structures are generally similar to those previously found for the closed-shell systems ArnHF and ArnHCl, but different from those for the open-shell systems ArnNO and ArnCH. This is because Ar–OH (X2Π), like Ar–HF and Ar–HCl but unlike Ar–NO and Ar–CH, has a near-linear equilibrium structure.ArnOHclusters for n up to 6 have all Ar atoms in a single shell around OH. In the clusters with n=7 to 9, OH is under a pentagonal pyramid formed by six Ar atoms, while the others bind to its exterior, away from OH. For n=10 to 12, the minimum-energy structures have OH inside an Arn cage, which is essentially icosahedral for n=12 but has vacancies for n=10 and 11. For n>12, the extra Ar atoms begin to form a second solvation shell. The global minimum of ArnOH may be constructed from the minimum-energy structure of Arn+1 by replacing one Ar atom with OH.

Citation

Xu, M., Bačić, Z., & Hutson, J. (2002). Clusters containing open-shell molecules. II. Equilibrium structures of ArnOH Van der Waals clusters (X2Π, n=1 to 15). The Journal of Chemical Physics, 117(10), 4777-4786. https://doi.org/10.1063/1.1497966

Journal Article Type Article
Publication Date Sep 8, 2002
Deposit Date Aug 19, 2015
Publicly Available Date Mar 28, 2024
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 117
Issue 10
Pages 4777-4786
DOI https://doi.org/10.1063/1.1497966

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Copyright Statement
© 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 117, 4777 (2002) and may be found at http://dx.doi.org/10.1063/1.1493176




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