Comparison of Rotational Energies and Rigidity of OCS-paraH_2 and OCS-4He complexes

Abstract

We analyze the nature of the rotational energy level structure of the OCS-He and OCS-H_2 complexes with a comparison of exact calculations to several differentdynamical approximations. We compare with the clamped coordinate quasiadiabatic approximation that introduces an effective potential for each asymmetric rotor level, with an effective rotation Hamiltonian constructed from ground state averages of the inverse of the inertial matrix, and investigate the usefulness of the Eckart condition to decouple rotations and vibrations of these weakly bound complexes between linear OCS and 4He or H_2. Comparison with exact results allows an assessment of the accuracies of the different approximate methods and indicates which approaches are suitable for larger clusters of OCS with 4He and with H_2. We find the OCS-H_2 complex is considerably more rigid than the OCS-4He complex, suggesting that semi-rigid models are useful for analysis of larger clusters of H_2 with OCS.