Développements de la méthode LSCF "ab initio" et d'un champ de forces hydride QM/MM/Madelung pour l'étude de la réactivité dans les zéolithes

Abstract : The understanding of the chemical reactivity catalyzed by zeolites needs theoretical models that take account of their features: size, periodicity, chemical defects, acidic sites. A quantum mechanis/molecular mechanics hybrid model is proposed: the reaction center is treated with quantum mechanics, the close environment is represented by a classical force-field, these two parts interacting with the Madelung potential of the rest of the solid. The major features are: theoretical development of the ab initio Local Self Consistent Field method ; the coupling with a classical force-field and the parameterization of the QM/MM force-field ; the development of an electrostatic operator. This method was checked and validated on various chemical systems (little molecules, proteins, zeolites). We also calculated core electron ionization potentials with a great accuracy
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Nicolas Ferré. Développements de la méthode LSCF "ab initio" et d'un champ de forces hydride QM/MM/Madelung pour l'étude de la réactivité dans les zéolithes. Autre. Université Henri Poincaré - Nancy 1, 2001. Français. ⟨NNT : 2001NAN10170⟩. ⟨tel-01748064⟩

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