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Gas‐Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface
Author(s) -
Sauer Joachim,
Döbler Jens
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500075
Subject(s) - water dimer , infrared , dimer , molecular dynamics , chemistry , protonation , molecular physics , infrared spectroscopy , potential energy surface , perpendicular , ab initio , proton , molecule , spectral line , potential energy , ab initio quantum chemistry methods , computational chemistry , chemical physics , atomic physics , hydrogen bond , optics , ion , physics , geometry , mathematics , organic chemistry , quantum mechanics , astronomy
Ab initio molecular dynamics simulations show that the gas‐phase infrared spectra of H 5 O 2 + (blue line) and the H 5 O 2 + ⋅Ar complex (black line) are very similar. The broad band between 800 and 1300 cm −1 is due to motions of the bridging proton in the OO direction coupled to torsion and wagging of the bridged water molecules. The bending motions of the proton perpendicular to the OO direction are not seen in the IR spectrum.