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Journal Articles Journal of Physical Chemistry A Year : 2004

Infrared Spectrum of the Protonated Water Dimer in the Gas Phase

Abstract

The frequency-dependent gas-phase infrared multiple photon dissociation (IRMPD) spectrum for the proton-bound dimer of water is reported. The present spectrum is shown to be only in fair agreement with a spectrum reported in an earlier communication but is in agreement with spectra predicted by theoretical means. Two different possible assignments of the observed infrared bands are provided. The first is based on the harmonic oscillator approximation from density functional theory calculations, and a second is based on a quantum four-dimensional model calculation of anharmonic frequencies and intensities. Both calculated spectra agree fairly well, but the density functional calculation assignments are in better agreement. This is expected despite the anharmonic nature of the asymmetric stretch due to the flat potential energy surface associated with this mode.

Dates and versions

hal-00676549 , version 1 (05-03-2012)

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T.D. Fridgen, Terrance B. Mcmahon, Luke Macaleese, Joël Lemaire, Philippe Maître. Infrared Spectrum of the Protonated Water Dimer in the Gas Phase. Journal of Physical Chemistry A, 2004, 108 (42), pp.9008-9010. ⟨10.1021/jp040486w⟩. ⟨hal-00676549⟩
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