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Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations.

Ceponkus, J; Uvdal, Per LU and Nelander, Bengt LU (2008) In Journal of Chemical Physics 129(19).
Abstract
Far infrared spectra of seven different isotopologs of the water dimer have been measured in neon matrices at 2.8 K. The experiments are interpreted with the aid of density functional theory calculations, in particular the calculated harmonic isotopic shifts were utilized. All six intermolecular vibrational modes of the water dimer and the fully deuterated water dimer are assigned based the isotopic shifts induced. 31 of a total of 42 intermolecular fundamental modes of the seven different H, D, and (18)O containing water dimers have been experimentally observed and assigned accordingly. The overall agreement between the calculations and the experiments of all isotopologs results in a complete and consistent description of these modes.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
129
issue
19
publisher
American Institute of Physics
external identifiers
  • wos:000261141300021
  • pmid:19026059
  • scopus:56849093694
ISSN
0021-9606
DOI
10.1063/1.3009620
language
English
LU publication?
yes
id
103bddf3-95a8-47dc-8c83-969d870cdfa7 (old id 1271188)
date added to LUP
2009-02-10 16:42:29
date last changed
2017-08-27 03:53:41
@article{103bddf3-95a8-47dc-8c83-969d870cdfa7,
  abstract     = {Far infrared spectra of seven different isotopologs of the water dimer have been measured in neon matrices at 2.8 K. The experiments are interpreted with the aid of density functional theory calculations, in particular the calculated harmonic isotopic shifts were utilized. All six intermolecular vibrational modes of the water dimer and the fully deuterated water dimer are assigned based the isotopic shifts induced. 31 of a total of 42 intermolecular fundamental modes of the seven different H, D, and (18)O containing water dimers have been experimentally observed and assigned accordingly. The overall agreement between the calculations and the experiments of all isotopologs results in a complete and consistent description of these modes.},
  articleno    = {194306},
  author       = {Ceponkus, J and Uvdal, Per and Nelander, Bengt},
  issn         = {0021-9606},
  language     = {eng},
  number       = {19},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations.},
  url          = {http://dx.doi.org/10.1063/1.3009620},
  volume       = {129},
  year         = {2008},
}