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dc.creatorHunt, S. W.en_US
dc.creatorHiggins, Kelly J.en_US
dc.creatorCraddock, M.en_US
dc.creatorBrauer, C. S.en_US
dc.creatorLeopold, K. R.en_US
dc.date.accessioned2006-06-15T20:14:57Z
dc.date.available2006-06-15T20:14:57Z
dc.date.issued2001en_US
dc.identifier2001-TD-11en_US
dc.identifier.urihttp://hdl.handle.net/1811/20225
dc.description$^{a}$A. C. Legon Chem. Soc. Rev. 22,153 (1993).en_US
dc.descriptionAuthor Institution: Department of Chemistry, University of Minnesota; Department of Chemistry, University of Minnesotaen_US
dc.description.abstractRotational spectroscopy and ab initio calculations have been used to elucidate the gas phase structure and internal rotation dynamics of $H_{3}N-HF-HF$. The structure includes the formation of an HN-HF-HF ring, perturbing both the linear hydrogen bond in the $H_{3}N-HF$ dimer and the angle of the HF-HF dimer. This indicates a weak secondary interaction between the fluorine of the outer HF and an ammonia hydrogen. Both the calculations and the observed spectrum indicate that a small, but significant, barrier exists for the internal rotation of the $NH_{3}$ unit. Transitions have been observed for 7 isotopic species, and for the parent isotopomer, observation of both a- and b-type transitions allows confirmation of the assignments via an internally consistent linking of the energy levels. While $NH_{3}$ and HF form an ionic solid $(NH_{4}^{+}F^{-})$ in the bulk, the isolated dimer is hydrogen bonded in the gas $phase^{a}$. The addition of one HF represents the first step in the microsolvation of $H_{3}N-HF$ and, as such, this complex is useful for understanding the role of local environment in promoting proton transfer. Additionally, energy calculations have been performed to explore the lowest frequency vibration of $H_{3}N-HF-HF$, a ring-opening motion that increases the NFF angle.en_US
dc.format.extent239396 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleMICROWAVE AND AB INITIO INVESTIGATION OF $H_{3}N-HF-HF$en_US
dc.typearticleen_US


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