Theoretical study of the rovibrational spectrum of He2–OCS

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We report calculated microwave and infrared rovibrational transitions of the van der Waals complex He2–OCS. The calculations were done using a product basis, a Lanczos eigensolver, and potentials built from He–OCS, and He–He potential functions taken from the literature. All five of the large amplitude coordinates are treated exactly and calculations are done for J values up to five. All rovibrational levels are converged to 0.001 cm–1 by using basis sets with as many as 87 million funcions. Good agreement is found with previously reported experimental results. Although we assume that the dipole moment is along the OCS axis, we find transitions with appreciable intensity between different torsion states.