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Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations.

Andersen, J; Heimdal, Jimmy LU ; Mahler, D W; Nelander, Bengt LU and Wugt Larsen, R (2014) In Journal of Chemical Physics 140(9).
Abstract
Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O 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 H2O 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(-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(-1) for the dissociation energy D0.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
140
issue
9
publisher
American Institute of Physics
external identifiers
  • pmid:24606346
  • wos:000334067400004
  • scopus:84896786278
ISSN
0021-9606
DOI
10.1063/1.4867901
language
English
LU publication?
yes
id
5ed591db-1eab-4110-b5ce-c60f753bab1d (old id 4383729)
date added to LUP
2014-04-28 11:14:28
date last changed
2017-07-23 03:00:08
@article{5ed591db-1eab-4110-b5ce-c60f753bab1d,
  abstract     = {Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O 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 H2O 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(-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(-1) for the dissociation energy D0.},
  articleno    = {091103},
  author       = {Andersen, J and Heimdal, Jimmy and Mahler, D W and Nelander, Bengt and Wugt Larsen, R},
  issn         = {0021-9606},
  language     = {eng},
  number       = {9},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations.},
  url          = {http://dx.doi.org/10.1063/1.4867901},
  volume       = {140},
  year         = {2014},
}