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Dynamique quantique de systèmes atomiques et moléculaires dans des agrégats de gaz rares

Wesley Unn-Toc 1
1 Théorie (LCAR)
LCAR - Laboratoire Collisions Agrégats Réactivité
Abstract : This thesis presents some methods of numerical simulations based on Multi-Configuration Time Dependent Hartree (MCTDH) method, designed for the description of quantum dynamics of atomic and molecular species embbeded in rare gas clusters. We studied, in particular the quantum effects on dissociation and capture cross section of neon clusters. We found out that, in case of dissociation, lifetimes are about 1-2 order of magnitude larger when quantum dynamics is used instead of classical one. Moreover, the capture cross section is found to be higher and less sensitive to an increase of the internal energy of the clusters in quantum simulations. Besides, we also studied the quantum dynamics of solid neon upon the photo-excitation of embbeded nitrogen monoxyde with a reduced dimensionality MCTDH method and a full dimensional mean field method (G-TDH). Several observables are systematically compared in order to check the validity of the latter method in the perspective of future applications for which reduction of dimensionality is questionable and MCTDH calculations are out of reach.
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Submitted on : Monday, October 8, 2012 - 4:10:02 PM
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  • HAL Id : tel-00739638, version 1

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Wesley Unn-Toc. Dynamique quantique de systèmes atomiques et moléculaires dans des agrégats de gaz rares. Agrégats Moléculaires et Atomiques [physics.atm-clus]. Université Paul Sabatier - Toulouse III, 2012. Français. ⟨tel-00739638⟩

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