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

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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.

Detaljer

Författare
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Fysik
  • Atom- och molekylfysik och optik
  • Naturvetenskap
Originalspråkengelska
Artikelnummer194306
TidskriftJournal of Chemical Physics
Volym129
Utgivningsnummer19
StatusPublished - 2008
PublikationskategoriForskning
Peer review utfördJa