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dc.creatorObenchain, Daniel A.en_US
dc.creatorGrubbs, G. S., IIen_US
dc.creatorPickett, Herbert M.en_US
dc.creatorNovick, Stewart E.en_US
dc.date.accessioned2013-07-16T21:36:05Z
dc.date.available2013-07-16T21:36:05Z
dc.date.issued2013en_US
dc.identifier2013-FC-03en_US
dc.identifier.urihttp://hdl.handle.net/1811/55259
dc.descriptionAuthor Institution: Department of Chemistry, Wesleyan Univeristy, 52 Lawn Avenue, Middletown, CT, 06459-0180, USAen_US
dc.description.abstractThe rotational spectrum of \textit{p}-H$_2$-AuCl has been measured using a laser ablation equipped FTMW cavity spectrometer. The predicted structure, using a 60 electron core potential and an aug-cc-pVQZ \textbf{311}(2005) 227.} \textbf{114} (2005) 283.} at the MP2 level of theory, shows that H$_2$ has an $r_e = 0.91$\AA. A predicted value for the \textit{eQq}($\chi_{aa}$) of gold required a semi-empirical method using the results of previous AuCl complexes in the gas phase. Transitions have been measured across multiple J levels, and have been used to determine the rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants of multiple isotopologues. The \textit{o}-H$_2$-AuCl has also been observed. While the monomer value of the \textit{eQq} of $^{197}$Au was determined to be 9.63112(13) MHz in $^{197}$Au$^{35}$Cl \textbf{203} (2000) 105.}, we observed a significant change in the \textit{eQq} of $^{197}$Au in \textit{p}-H$_2$-$^{197}$Au$^{35}$Cl to a value of -817.9983(36) MHz [0.02728556(12) cm$^{-1}$], giving rise to a Au hyperfine component splittings of approximately 220 MHz [0.007 cm$^{-1}$] and suggesting a change in electronic structure with the interaction of H$_2$. We will present a summary of the hydrogen-coinage metal halide talks given at this conference, including trends in \textit{eQq} and hydrogen metal halide dissociation energies.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleHYDROGEN INTERACTION WITH METAL HALIDES: THE NUCLEAR QUADRUPOLE COUPLING CONSTANT OF GOLD IN THE $\mathit{p}${-H}$_2${-AuCl} COMPLEX AND TRENDS IN THE OTHER HYDROGEN-COINAGE METAL HALIDE INTERACTIONSen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


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