Clusters containing open-shell molecules. III: Quantum five-dimensional/two-surface bound-state calculations on Ar_nOH Van der Waals clusters (X²∏, n = 4 to 12)

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, was discussed. It was found that the pattern of OH hindered rotor levels in clusters was similar to that in Ar-OH itself though extended over three to four times the energy range for n = 4 to 9. The analysis suggested that for n = 10 and 11, the anisotropy arised from holes in an otherwise spherical shell and the resulting patterns of hindered rotor level were inverted versions of those for Ar₂OH and Ar-OH.