# AN ANALYSIS OF THE FAR INFRARED SPECTRUM OF ACETONE

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 dc.creator Smeyers, Y. G. en_US dc.creator Senent, M. L. en_US dc.creator Moule, D. C. en_US dc.date.accessioned 2006-06-15T15:05:22Z dc.date.available 2006-06-15T15:05:22Z dc.date.issued 1991 en_US dc.identifier 1991-RF-14 en_US dc.identifier.uri http://hdl.handle.net/1811/12461 dc.description Author Institution: Instituto de Estructura de la Materia, Consejo Superior de Invstigaciones; Instituto de Estructura de la Materia, Consejo Superior de Invstigaciones; Department of Chemistry, Brock University en_US dc.description.abstract The Far Infrared spectrum of acetone has been analyzed and assignments have been made for $(CH_{3})_{2}CO$, $(CD_{3})_{2}CO$, and $CH_{3}CD_{3}CO$. The potential surface V($\theta_{1}$, $\theta_{2}$) for the $\theta_{1}$ and $\theta_{2}$ torsional displacements was mapped out by structurally relaxed $6-31G^{*}$ MO calculations and fitted to a double fourier expansion in 7 terms. The torsional Hamiltonian matrix was symmetrized by the $G_{36}$ non rigid group into 16 boxes and was solved variationally. Intensities were obtained from the calculated electric dipole moments and were combined with the torsional frequencies to predict the spectrum. The simple pattern of bands was attributed to the $A_{1} - A_{2} / A_{2} - A_{1} / A_{1} - A_{2}$ combinations, which are X directed out of the plane. The intensities in the Y direction were calculated to be of the same magnitude but were not observed because of their broader rotational contour."" en_US dc.format.extent 89448 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title AN ANALYSIS OF THE FAR INFRARED SPECTRUM OF ACETONE en_US dc.type article en_US