A new potential energy surface and microwave and infrared spectra of the He-OCS complex.
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.
Department of Physics, Huainan Normal University, Huainan 232001, People's Republic of China.
Zhongquan
Z
Wang
Department of Physics, Anhui Normal University, Wuhu 241000, People's Republic of China.
Eryin
E
Feng
Department of Physics, Huainan Normal University, Huainan 232001, People's Republic of China.
Chunzao
C
Zhang
Department of Physics, Huainan Normal University, Huainan 232001, People's Republic of China.
Chunyan
C
Sun