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Etude théorique de l'ionisation par impact électronique des molécules d'eau en phase gazeuse et liquide

Abstract : The ionization of molecular targets by electron impact is a very important process which plays a major part in several fields of physics like astrophysics, plasma physics or radiobiology. The purpose of this thesis is to theoretically study this process for water molecules in gas and liquid phase. Contrary to the situation of the gas phase for which many studies exist, the electron-impact ionisation process in liquid phase which plays an important role in the biological matter, has not been explored to date. The originality of this work lies in the development of a computer code which allows the use of very sophisticated molecular wave functions obtained from quantum chemistry calculations. Concerning the gas phase, excellent agreements between our theoretical predictions and the experimental data available are obtained. The liquid phase has been modelled by using the so-called polarizable continuum model, which is well known in the quantum chemistry community. This model consists in representing the solvent by a dielectric continuous medium (polarizable medium) and the molecule is described quantum mechanically by using a standard method of quantum chemistry. Our results on the cross sections are very similar to those obtained in gas phase. Thus, within the current theoretical framework, it seems that the environment of the water molecule, gas or liquid, has little influence on the electron-impact ionization process. This is the main conclusion of the present thesis?s work. These studies may be useful for the modelling of the ionizing processes in biological matter.
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Hocine Djamel Hafied. Etude théorique de l'ionisation par impact électronique des molécules d'eau en phase gazeuse et liquide. Autre [cond-mat.other]. Université Paul Verlaine - Metz, 2007. Français. ⟨NNT : 2007METZ007S⟩. ⟨tel-01748979⟩



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