Xu, M. Z. and Bačić, Z. and Hutson, J. M. (2002) 'Clusters containing open-shell molecules. II. Equilibrium structures of ArnOH Van der Waals clusters (X2Π, n=1 to 15).', Journal of chemical physics., 117 (10). pp. 4777-4786.
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.
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|Publisher Web site:||http://dx.doi.org/10.1063/1.1497966|
|Publisher 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|
|Date accepted:||No date available|
|Date deposited:||19 August 2015|
|Date of first online publication:||September 2002|
|Date first made open access:||No date available|
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