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Theses

Etude par spectroscopie infrarouge des complexes C2H2-HCl et C2H4-HCl

Abstract : Intermolecular interactions paly a crucial role in numerous processes in the fields of physics and chemistry as well. The study of small systems bonded by such interactions (molecular complexes) can provide accurate informations in the processes resulting from the interaction (predissociation mecanism, structural modification in the components of the complex ... ). In order to perform experimental investigation of the molecular complexes, we have set an experimental setup which couples a pulsed slit jet molecular beam and a diode laser spectrometer. This setup allows us to bserve the high resolution infrared absorption spectra of complexes at low Temperature (around 10 Kelvin) with a high sensitivity due to the lock-in detection scheme we use. We have observed the high resoltution infrared spectra of the C2H2-HCl and C2H4-HCl complexes. The experimental results provided by the analysis of these intramolecular rovibrational spectra (vibrational shifts, rotational constants variations) gave rise to information on the interactions involved in the complexes (influence of the vibrational excitation on the interaction, binding energy estimation from a pseudo-diatomic model). In order to have a comprehensive view of the studied systems, we have completed our experimental results by quantum chemistry studies overcoming the usual approximations of ab initio calculations in view of obtaining the anharmonic intermolecular potential energy surface calculating by means of a two dimensional grid calculation. Thus we have been able to obtain information on the effects of anharmonicity, of complete basis set superposition error correction and of coupling between intra- and intermolecular motions.
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https://tel.archives-ouvertes.fr/tel-00009002
Contributor : Pierre Carcabal <>
Submitted on : Tuesday, April 12, 2005 - 6:05:54 PM
Last modification on : Thursday, November 12, 2020 - 5:14:03 AM
Long-term archiving on: : Friday, April 2, 2010 - 9:59:32 PM

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  • HAL Id : tel-00009002, version 1

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Pierre Carcabal. Etude par spectroscopie infrarouge des complexes C2H2-HCl et C2H4-HCl. Physique [physics]. Université Paris Sud - Paris XI, 2000. Français. ⟨tel-00009002⟩

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