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

Author

Summary, in English

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.

Publishing year

2008

Language

English

Publication/Series

Journal of Chemical Physics

Volume

129

Issue

19

Document type

Journal article

Publisher

American Institute of Physics (AIP)

Topic

  • Physical Sciences
  • Atom and Molecular Physics and Optics
  • Natural Sciences

Status

Published

ISBN/ISSN/Other

  • ISSN: 0021-9606