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dc.creatorKleiner, I.en_US
dc.creatorTudorie, M.en_US
dc.creatorJahn, M.en_US
dc.creatorGrabow, J.-U.en_US
dc.creatorGoubet, M.en_US
dc.date.accessioned2012-07-09T19:23:10Z
dc.date.available2012-07-09T19:23:10Z
dc.date.issued2012en_US
dc.identifier2012-TC-12en_US
dc.identifier.urihttp://hdl.handle.net/1811/52369
dc.descriptionAuthor Institution: Laboratoire Interuniversitaire des Systemes Atmospheriques, CNRS et Universites Paris Diderot et; Paris Est, 61 av. General de Gaulle, 94010; Creteil, France; Service de Chimie Quantique et Photophysique, Universite Libre de Bruxelles, 50 av. F-D. Roosevelt, 1050 Bruxelles, Belgique; Gottfried-Wilhelm-Leibniz-Universitat, Institut fur Physikalische Chemie und Elektrochemie, Lehrgebiet A, Callinstrasse 3A, D-30167 Hannover, Germany; Laboratoire PhLAM, UMR 8523 CNRS, Bat. P5, Universite des Sciences et Technologies de Lille 1, F-59655 Villeneuve d'Ascq, Franceen_US
dc.description.abstractThe microwave spectra of the 3,4-, 2,5- and 3,5-Dimethyl-Benzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the COBRA-FTMW spectrometer in Hannover, with an instrumental uncertainty of 0.5 kHz for unblended lines. The experimental assignments and fits are supplemented by {\em ab initio} quantum chemical calculations,conformational energy landscape, and dipole moment components. The analysis of the spectra for the three isomers are in progress. The latest results, including spectroscopic constants and large amplitude motion parameters, will be presented. This investigation follows the study of the spectra of the 4-Methyl-Benzaldehyde molecule. The DMBA isomers belong to a similar series of molecules formally obtained by adding a second methyl group at the aromatic ring. These molecules serve as prototype systems for the development of the theoretical model of asymmetric top molecules having $C_{s}$ symmetry while containing two inequivalent methyl tops ($C_{3v}$), exhibiting different barrier heights and coupling terms to methyl internal rotation. Thus, the DMBA isomers represent benchmark species for testing the two-top internal rotors BELGI program written recentlyen_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleROTATIONAL SPECTRUM AND LARGE AMPLITUDE MOTIONS OF 3,4-, 2,5- and 3,5-DIMETHYL-BENZALDEHYDEen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


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