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Title: 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{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.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics, Huainan Normal University, Huainan 232001 (China)
  2. Department of Physics, Anhui Normal University, Wuhu 241000 (China)
Publication Date:
OSTI Identifier:
22415314
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ENERGY LEVELS; INFRARED SPECTRA; MICROWAVE RADIATION; POTENTIAL ENERGY; SURFACES; VAN DER WAALS FORCES