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• W1663674679 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&gt;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. ArnOH clusters 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&gt;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." @default.
• W1663674679 created "2016-06-24" @default.
• W1663674679 creator A5027699930 @default.
• W1663674679 creator A5071386325 @default.
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• W1663674679 date "2002-08-21" @default.
• W1663674679 modified "2023-10-18" @default.
• W1663674679 title "Clusters containing open-shell molecules. II. Equilibrium structures of ArnOH Van der Waals clusters (X2Π, n=1 to 15)" @default.
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• W1663674679 doi "https://doi.org/10.1063/1.1497966" @default.
• W1663674679 hasPublicationYear "2002" @default.
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