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Title: Three-dimensional potential energy surface of Ar–CO

A three-dimensional intermolecular potential energy surface of the Ar–CO complex has been determined by fitting most of the previously reported spectroscopic data, where observed transition frequencies by microwave, millimeter-wave, submillimeter-wave, and infrared spectroscopy were reproduced simultaneously within their experimental accuracies. A free rotor model Hamiltonian considering all the freedom of motions for an atom-diatom system was applied to calculate vibration-rotation energies. A three-dimensional potential energy surface obtained by ab initio calculations at the CCSD(T)-F12b/aug-cc-pV5Z level of theory was parameterized by a model function consisting of 46 parameters. They were used as initial values for the least-squares analysis of the experimental data. A total of 20 parameters were optimized to reproduce all the spectroscopic data.
Authors:
 [1] ;  [2]
  1. Division of Pure and Applied Science, Graduate School of Science and Technology, Gunma University, 4-2 Aramaki, Maebashi, Gunma 371-8510 (Japan)
  2. Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)
Publication Date:
OSTI Identifier:
22415838
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTROSCOPY; ARGON; ATOMS; CARBON MONOXIDE; DIATOMS; HAMILTONIANS; INFRARED SPECTRA; INTERMOLECULAR FORCES; LEAST SQUARE FIT; MICROWAVE RADIATION; POTENTIAL ENERGY; ROTATIONAL STATES; SURFACES; THREE-DIMENSIONAL CALCULATIONS; VIBRATIONAL STATES