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AN ANALYSIS OF THE FAR INFRARED SPECTRUM OF ACETONE

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Title: AN ANALYSIS OF THE FAR INFRARED SPECTRUM OF ACETONE
Creators: Smeyers, Y. G.; Senent, M. L.; Moule, D. C.
Issue Date: 1991
Publisher: Ohio State University
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.""
URI: http://hdl.handle.net/1811/12461
Other Identifiers: 1991-RF-14
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