Dynamique moléculaire ab initio en base locale : principes et applications.

Abstract : This thesis concerns the dynamics of molecules where the nuclei and electrons are treated by classical and quantum mechanics, respectively. Both Born-Oppenheimer and Car-Parrinello approaches are discussed, a novel algorithm is presented and validated by considering the good conservation of the total energy. This algorithm is then extended to simulate the canonic ensemble and employed for the determination of spectroscopic characteristics of molecular systems. By means of "blue-moon" ensemble, the free energyu estimation is considered. This approach is used for two chemical reactions and shows the failure of the usual approach which is based on the harmonic approximation. Finally the estimation of zero point energy beyond this approximation is treated.
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Contributor : Christophe Raynaud <>
Submitted on : Friday, June 9, 2006 - 9:22:33 AM
Last modification on : Monday, April 29, 2019 - 3:43:14 PM
Long-term archiving on : Tuesday, September 18, 2012 - 2:40:13 PM

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Christophe Raynaud. Dynamique moléculaire ab initio en base locale : principes et applications.. Autre. Université Paul Sabatier - Toulouse III, 2005. Français. ⟨tel-00079109⟩

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