Molecules with a Six-Fold Barrier: Microwave Spectrum of Toluene

Details Molecules with a Six-Fold Barrier: Microwave Spectrum of Toluene Molecules with a Six-Fold Barrier: Microwave Spectrum of Toluene

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confemh02i&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Physics

Microwave

Scientific paper

Recent progress in analysis and fitting of transitions in the toluene microwave spectrum characterized by J≤30, K_a≤12, and the free rotor quantum number |m|≤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 Sørensen and Pedersen in their application of the Longuet-Higgins permutation-inversion group G_{12} to the microwave spectrum of CH_3NO_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 In the analysis we have used the published and rather extensive unpublished data from previous studies as well as recent new measurements of the toluene microwave spectrum in the 8 - 18 GHz range.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.
G. O. Sorensen, T. Pedersen, Studies in Physical and Theoretical Chemistry, Elsevier, 23, 219-236 (1983).

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