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Title: Communication: THz absorption spectrum of the CO{sub 2}–H{sub 2}O complex: Observation and assignment of intermolecular van der Waals vibrations

Terahertz absorption spectra have been recorded for the weakly bound CO{sub 2}–H{sub 2}O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H{sub 2}O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems’ flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm{sup −1} from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm{sup −1} for the dissociation energy D{sub 0}.
Authors:
; ;  [1] ; ;  [2]
  1. Department of Chemistry, Technical University of Denmark, Kemitorvet 206, 2800 Kgs. Lyngby (Denmark)
  2. MAX-IV Laboratory, Lund University, P. O. Box 118, 22100 Lund (Sweden)
Publication Date:
OSTI Identifier:
22254998
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 9; 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; ABSORPTION SPECTRA; DISSOCIATION ENERGY; POTENTIAL ENERGY; SURFACES; VAN DER WAALS FORCES