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We determine the structure and energetics of complexes of the linear OCSmolecule with small numbers of para-hydrogen molecules, N=1-8, using zerotemperature quantum Monte Carlo methods. Ground state calculations are carriedout with importance-sampled rigid body diffusion Monte Carlo (IS-RBDMC) andexcited state calculations with the projection operator imaginary time spectralevolution (POITSE) methodology. The ground states are found to be highlystructured, with a gradual build up of two axial rings as N increases to 8.Analysis of the azimuthal density correlations around the OCS molecule showsthat these rings are quite delocalized for small N values, but become stronglylocalized for N \geq 5 . Excited state calculations are made for a range oftotal cluster angular momentum values and the rotational energy levels fittedto obtain effective rotational and distortion constants of the complexed OCSmolecule as a function of cluster size N. Detailed analysis of thesespectroscopic constants indicates that the complexes of OCS with para-hydrogenhave an unusually rich variation in dynamical behavior, with sizes N=1-2showing near rigid behavior, sizes N=3-4 showing extremely floppy behavior, andthe larger sizes N=5-8 showing more rigid behavior again. The large values ofthe distortion constant D obtained for N=3-4 are rationalized in terms of thecoupling between the OCS rotations and the "breathing" mode of the first,partially filled ring of para-hydrogen molecules.Comment: 26 pages, 11 figures. accepted for publication in the Journal of  Chemical Physic

OCS in small para-hydrogen clusters: Energetics and structure with N=1–8 complexed hydrogen molecules