A new potential energy surface and microwave and infrared spectra of the He-OCS complex

Journal Article · Fri Nov 07 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4900429· OSTI ID:22415314

Wang, Zhongquan; Zhang, Chunzao; Sun, Chunyan ^[1]; Feng, Eryin ^[2]

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1. Department of Physics, Huainan Normal University, Huainan 232001 (China)
2. Department of Physics, Anhui Normal University, Wuhu 241000 (China)

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{sup −1} at R{sub e} = 6.30a{sub 0} and θ{sub e} = 110.0°, the shallower minimum is located at R = 8.50a{sub 0} and θ = 0° with well depth −32.26 cm{sup −1}. Using the fitted potential energy surface, we have calculated bound energy levels of the He-OCS, He-O{sup 13}CS, He-OC{sup 34}S, and {sup 3}He-OCS complexes. The theoretical results are all in better agreement compared to previous theoretical work.

• OSTI ID: 22415314
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ENERGY LEVELS
INFRARED SPECTRA
MICROWAVE RADIATION
POTENTIAL ENERGY
SURFACES
VAN DER WAALS FORCES