Published November 7, 2014
| Version v1
Journal article
A new potential energy surface and microwave and infrared spectra of the He-OCS complex
- 1. Department of Physics, Huainan Normal University, Huainan 232001 (China)
- 2. Department of Physics, Anhui Normal University, Wuhu 241000 (China)
Description
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 Re = 6.30a0 and θe = 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-O13CS, He-OC34S, and 3He-OCS complexes. The theoretical results are all in better agreement compared to previous theoretical work
Additional details
Identifiers
- DOI
- 10.1063/1.4900429;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 141
- Journal Issue
- 17
- Journal Page Range
- p. 174308-174308.8
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 46121206
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ENERGY LEVELS; INFRARED SPECTRA; MICROWAVE RADIATION; POTENTIAL ENERGY; SURFACES; VAN DER WAALS FORCES
- Descriptors DEC
- ELECTROMAGNETIC RADIATION; ENERGY; RADIATIONS; SPECTRA
Optional Information
- Notes
- (c) 2014 AIP Publishing LLC