dc.creator Hunt, S. W. en_US dc.creator Higgins, Kelly J. en_US dc.creator Craddock, M. en_US dc.creator Brauer, C. S. en_US dc.creator Leopold, K. R. en_US dc.date.accessioned 2006-06-15T20:14:57Z dc.date.available 2006-06-15T20:14:57Z dc.date.issued 2001 en_US dc.identifier 2001-TD-11 en_US dc.identifier.uri http://hdl.handle.net/1811/20225 dc.description $^{a}$A. C. Legon Chem. Soc. Rev. 22,153 (1993). en_US dc.description Author Institution: Department of Chemistry, University of Minnesota; Department of Chemistry, University of Minnesota en_US dc.description.abstract Rotational 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.extent 239396 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title MICROWAVE AND AB INITIO INVESTIGATION OF $H_{3}N-HF-HF$ en_US dc.type article en_US
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