OSU Navigation Bar

The Ohio State University University Libraries Knowledge Bank

AN ANALYSIS OF THE FAR INFRARED SPECTRUM OF ACETONE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/12461

Show simple item record

Files Size Format View
1991-RF-14.jpg 87.35Kb JPEG image Thumbnail of AN ANALYSIS OF THE FAR INFRARED SPECTRUM OF ACETONE

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.title AN ANALYSIS OF THE FAR INFRARED SPECTRUM OF ACETONE en_US
dc.type article en_US