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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

Abstract

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
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Andersen, J., Mahler, D. W., Larsen, R. Wugt, E-mail: rewl@kemi.dtu.dk, Heimdal, J., and Nelander, B. Communication: THz absorption spectrum of the CO{sub 2}–H{sub 2}O complex: Observation and assignment of intermolecular van der Waals vibrations. United States: N. p., 2014. Web. doi:10.1063/1.4867901.
Andersen, J., Mahler, D. W., Larsen, R. Wugt, E-mail: rewl@kemi.dtu.dk, Heimdal, J., & Nelander, B. Communication: THz absorption spectrum of the CO{sub 2}–H{sub 2}O complex: Observation and assignment of intermolecular van der Waals vibrations. United States. doi:10.1063/1.4867901.
Andersen, J., Mahler, D. W., Larsen, R. Wugt, E-mail: rewl@kemi.dtu.dk, Heimdal, J., and Nelander, B. Fri . "Communication: THz absorption spectrum of the CO{sub 2}–H{sub 2}O complex: Observation and assignment of intermolecular van der Waals vibrations". United States. doi:10.1063/1.4867901.
@article{osti_22254998,
title = {Communication: THz absorption spectrum of the CO{sub 2}–H{sub 2}O complex: Observation and assignment of intermolecular van der Waals vibrations},
author = {Andersen, J. and Mahler, D. W. and Larsen, R. Wugt, E-mail: rewl@kemi.dtu.dk and Heimdal, J. and Nelander, B.},
abstractNote = {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}.},
doi = {10.1063/1.4867901},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 9,
volume = 140,
place = {United States},
year = {2014},
month = {3}
}