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MOLECULES WITH A SIX-FOLD BARRIER: MICROWAVE SPECTRUM OF TOLUENE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/38006

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Title: MOLECULES WITH A SIX-FOLD BARRIER: MICROWAVE SPECTRUM OF TOLUENE
Creators: Ilyushin, Vadim V.; Kisiel, Zbigniew; Pszczółkowski, Lech; Mader, Heinrich; Hougen, Jon T.
Issue Date: 2009
Abstract: Recent progress in analysis and fitting of transitions in the toluene microwave spectrum characterized by $J$$\leq$30, $K$$_a$$\leq$12, and the free rotor quantum number $|$$m$$|$$\leq$3 will be presented. The analysis was carried out using a new program which is specifically designed for six-fold barrier molecules, and allows the user to select almost any symmetry-allowed torsion-rotation term for inclusion in the fitting Hamiltonian. The program is based on the theoretical framework developed by S{\o}rensen and Pedersenrensen, T.~Pedersen, {\it Studies in Physical and Theoretical Chemistry}, Elsevier, {\bf 23}, 219--236 (1983).} in their application of the Longuet-Higgins permutation-inversion group G$_{12}$ to the microwave spectrum of CH$_3$NO$_2$. In the analysis we have used the published and rather extensive unpublished data from previous studies as well as recent new measurements of the toluene microwave spectrum in the 8 -- 18 GHz range. A rather successful fit of over 350 toluene microwave transitions in the abovementioned quantum number range has been achieved. The fit is close to the estimated experimental accuracy and includes more than thirty intertorsional $m$=~+3 $\Leftrightarrow$ $m$=~-3 transitions.
URI: http://hdl.handle.net/1811/38006
Other Identifiers: 2009-MH-02
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