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dc.creatorOjamäe, Larsen_US
dc.creatorShavitt, Isaiahen_US
dc.creatorSinger, Sherwin J.en_US
dc.date.accessioned2007-11-20T17:16:30Z
dc.date.available2007-11-20T17:16:30Z
dc.date.issued1995en_US
dc.identifier1995-FD'-01en_US
dc.identifier.urihttp://hdl.handle.net/1811/29928
dc.descriptionAuthor Institution: The Ohio State University, Columbus, OH 43210 (email to L.O.: lars@sodium.mps.ohio-state.edu)en_US
dc.description.abstractThe $H_{5}{O_{2}}^{+}$ ion is abundant in the atmosphere, and in both the gaseous and condensed phases it plays an important role in proton-tranfer reactions. The very strong H-bond is believed to cause the large absorption observed in acid solutions. In this talk we present theoretical investigations of the vibrational spectrum of this ion. We have calculated a potential surface for all of its 15 degrees of freedom by pointwise ab initio MP2 computations using a large basis set. Analytical expressions of various forms have been fitted to these points, and anharmonic vibrational frequencies have been calculated for parts of this surface using collocation methods. In particular, we suggest where the peak for the hydrogen-bonded OH stretching vibration can be found.en_US
dc.format.extent64371 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleVIBRATIONAL SPECTRA OF THE $H_{5}{O_{2}}^{+}$ COMPLEX FROM THEORETICAL CALCULATIONSen_US
dc.typearticleen_US


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