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Title: Fourier-transform microwave spectroscopy and determination of the three dimensional potential energy surface for Ar–CS

Pure rotational transitions of the Ar–CS van der Waals complex have been observed by Fourier Transform Microwave (FTMW) and FTMW-millimeter wave double resonance spectroscopy. Rotational transitions of v{sub s} = 0, 1, and 2 were able to be observed for normal CS, together with those of C{sup 34}S in v{sub s} = 0, where v{sub s} stands for the quantum number of the CS stretching vibration. The observed transition frequencies were analyzed by a free rotor model Hamiltonian, where rovibrational energies were calculated as dynamical motions of the three nuclei on a three-dimensional potential energy surface, expressed by analytical functions with 57 parameters. Initial values for the potential parameters were obtained by high-level ab initio calculations. Fifteen parameters were adjusted among the 57 parameters to reproduce all the observed transition frequencies with the standard deviation of the fit to be 0.028 MHz.
Authors:
; ;  [1] ;  [2] ;  [3] ;  [4]
  1. Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba 3-8-1, Meguro-ku, Tokyo 153-8902 (Japan)
  2. Division of Pure and Applied Science, Faculty of Science and Technology, Gunma University, Aramaki 4-2, Maebashi, Gunma 371-8510 (Japan)
  3. Department of Photo-Molecular Science, Institute for Molecular Science, Okazaki 444-8585 (Japan)
  4. Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-Hiroshima 739-8526 (Japan)
Publication Date:
OSTI Identifier:
22253439
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 10; 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; FOURIER TRANSFORMATION; HAMILTONIANS; MHZ RANGE; POTENTIAL ENERGY; RESONANCE; SPECTROSCOPY; SURFACES; VAN DER WAALS FORCES