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2004-08-18Zeitschriftenartikel DOI: 10.1039/b412795a
Environmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4–
dc.contributor.authorVener, Mikhail V.
dc.contributor.authorSauer, Joachim
dc.date.accessioned2017-06-17T00:06:39Z
dc.date.available2017-06-17T00:06:39Z
dc.date.created2005-11-28
dc.date.issued2004-08-18
dc.date.submitted2004-11-18
dc.identifier.urihttp://edoc.hu-berlin.de/18452/9779
dc.description.abstractThe structure as well as IR and inelastic neutron scattering (INS) spectra of H5O2+ in crystalline H5O2+ClO4– were simulated using Car–Parrinello molecular dynamics with the BLYP functional. The potential of the OH+O fragment is very shallow. The Pnma structure, assumed in the X-ray study to be the most suitable choice, is a saddle point on the potential energy surface, while the P212121 minimum structure is only 20 cm–1 lower in energy. The computed INS and IR spectra enable us to achieve a complete assignment of the observed spectra. The broad band between 1000 and 1400 cm–1 is due to the asymmetric stretch and one of the bending vibrations of the OH+O fragment, while the band between 1600 and 1800 cm–1 is due to the bending vibration of the water molecules and the second bending of the OH+O fragment. Comparison with the vibrational spectra of isolated H5O2+, obtained using Born–Oppenheimer molecular dynamics simulation, reveals environmental effects on vibrational proton dynamics in strong H-bonded species. The most pronounced changes are found for the OH+O bending modes because the two bending coordinates become distinctly different for the structure that the H5O2+ ion assumes in the crystal.eng
dc.language.isoeng
dc.publisherHumboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.subject.ddc540 Chemie und zugeordnete Wissenschaften
dc.titleEnvironmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4–
dc.typearticle
dc.identifier.urnurn:nbn:de:kobv:11-10054300
dc.identifier.doi10.1039/b412795a
dc.identifier.doihttp://dx.doi.org/10.18452/9127
local.edoc.container-titlePhysical Chemistry Chemical Physics
local.edoc.type-nameZeitschriftenartikel
local.edoc.institutionMathematisch-Naturwissenschaftliche Fakultät I
local.edoc.container-typeperiodical
local.edoc.container-type-nameZeitschrift
local.edoc.container-eventconference
local.edoc.container-eventconference
local.edoc.container-volume2005
local.edoc.container-volume7
local.edoc.container-volume7
local.edoc.container-issue2
local.edoc.container-issue2
local.edoc.container-year2005
local.edoc.container-firstpage258
local.edoc.container-lastpage263
dc.description.versionPeer Reviewed

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