A new potential energy surface and microwave and infrared spectra of the He-OCS complex
Zhongquan Wang1, Eryin Feng2, Chunzao Zhang1
1Department of Physics, Huainan Normal University, Huainan 232001, People's Republic of China.
Abstract:
A new high quality potential energy surface for the He-OCS van der Waals complex was calculated using the CCSD(T) method and avqz+33221 basis set. It is found that the global minimum energy is -51.33 cm(-1) at R(e) = 6.30a0 and θ(e) = 110.0°, the shallower minimum is located at R = 8.50a0 and θ = 0° with well depth -32.26 cm(-1). Using the fitted potential energy surface, we have calculated bound energy levels of the He-OCS, He-O(13)CS, He-OC(34)S, and (3)He-OCS complexes. The theoretical results are all in better agreement compared to previous theoretical work.
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