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Clusters containing open-shell molecules. III. Quantum five-dimensional/two-surface bound-state calculations on ArnOH van der Waals clusters (X2Π, n=4 to 12).

Xu, M. Z. and Bačić, Z. and Hutson, J. M. (2002) 'Clusters containing open-shell molecules. III. Quantum five-dimensional/two-surface bound-state calculations on ArnOH van der Waals clusters (X2Π, n=4 to 12).', Journal of chemical physics., 117 (10). pp. 4787-4799.

Abstract

This paper presents a theoretical study of the bound states of the open-shell OH radical in its ground electronic state(X2Π) interacting with n Ar atoms, for n from 4 to 12. After freezing the geometry of the Arn cage or subunit at the equilibrium structure (preceding paper), we carry out nonadiabatic five-dimensional quantum dynamics calculations on two coupled potential energy surfaces, using an extension of the method previously applied to closed-shell ArnHFclusters [J. Chem. Phys. 103, 1829 (1995)]. The method is based on a discrete variable representation (DVR) for the translational motion of OH relative to Arn, combined with a finite basis representation of the OH hindered rotation and electronic structure, including spin–orbit effects. The pattern of OH hindered rotor levels in clusters is similar to that in Ar–OH itself, though extended over three to four times the energy range for n=4 to 9. Ar12OH has a nearly spherical shell of Ar atoms around the OH, so the anisotropic splitting is very small. For n=10 and 11, the anisotropy may be viewed as arising from holes in an otherwise spherical shell, and the resulting patterns of hindered rotor levels are inverted versions of those for Ar2OH and Ar–OH.

Item Type:Article
Additional Information:ISI:000177574400021
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.1497967
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, 4787 (2002) and may be found at http://dx.doi.org/10.1063/1.1497967
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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