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MODELING OF THE FUNDAMENTAL RAMAN AND INFRARED CH STRETCHING SPECTRA OF $CHD_{2}$ PICOLINES

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13751

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dc.creator Lapouge, C. en_US
dc.creator Cavagnat, D. en_US
dc.date.accessioned 2006-06-15T15:37:45Z
dc.date.available 2006-06-15T15:37:45Z
dc.date.issued 1996 en_US
dc.identifier 1996-WG-11 en_US
dc.identifier.uri http://hdl.handle.net/1811/13751
dc.description Author Institution: Laboratoire de Spectroscopie Mol\'{e}culaire et Cristalline en_US
dc.description.abstract The quasi-free internal rotation of the methyl group in the $\alpha$, $\beta$ and $\gamma$ $CHD_{2}$ picolines leads to complex features observed in the Raman and infrared CH stretching spectra. A quantum theory has been developped to model these spectra, taking explicitely into account the coupling between the slow internal motion and the much faster CH stretching vibration. In the ground vibrational state (v=0), the effective potential of internal rotation is calculated by adding to the methyl rotation potential energy, the variation of the zero point vibrational energy during the internal motion, determined by ab-initio. In the CH stretching excited state, this effective potential is added to the CH stretching vibrational contribution, determined from the conformational dependence of the CH bond length. The CH transitions between the effective potentials in the ground (v=0) and the first excited (v=1) CH stretching states are then calculated to reconstruct the fundamental Raman and IR spectra. The Raman intensities are determined from simple Frank-Condom factors, and the IR intensities are calculated from dipole moment derivatives determined by ab-intio. The so calculated spectra agree well with the experimental ones. en_US
dc.format.extent 106583 bytes
dc.format.mimetype image/jpeg
dc.language.iso English en_US
dc.title MODELING OF THE FUNDAMENTAL RAMAN AND INFRARED CH STRETCHING SPECTRA OF $CHD_{2}$ PICOLINES en_US
dc.type article en_US