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The Journal of Chemical Physics : Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations

By J. Ceponkus, P. Uvdal, and B. Nelander

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Book Id: WPLBN0002169502
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 21 November 2008

Title: The Journal of Chemical Physics : Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations  
Author: J. Ceponkus, P. Uvdal, and B. Nelander
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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P. Uvdal, And B. Nelande, J. C. (n.d.). The Journal of Chemical Physics : Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations. Retrieved from http://community.worldjournals.org/


Description
Description: 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 18O 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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