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Reaction Dynamics of Polyatomic systems and heterogeneous catalysis


The study of reactive processes with applied interest employing state of the art quantum reaction dynamics methodology is proposed. In particular, the characterization of gas-surface reaction dynamics, particularly heterogeneous catalysis processes, and the study of gas phase reactivity in polyatomic systems. No matter how complex a chemical reaction might be, it takes place through a series of consecutive elementary steps, the reaction mechanism. Generally, the reaction global yield is determined by one o f these steps, the limiting step. Any attempt to understand a chemical process or to improve its yield (in the case of industrial processes) must, therefore, start with a detailed study of the limiting step in the reaction. Thermodynamics and kinetics are important tools for the chemist in the characterization of chemical reactivity. However, being both macroscopic disciplines, they are not capable of providing with an explanation based on first principles and their predictions are thus limited to empirical correlations. Designing a strategy which, starting from first principles, enables the molecular study of elementary reactions will allow for a deeper understanding of chemical processes and, consequently, will ease the more efficient design of industrial processes. This claim is applicable to both gas phase reactions as well as reactivity of molecules on metallic surfaces. With this in mind, the use of the multi-configuration time-dependent Hartree (MCTDH) approach is proposed. This scheme is considered as the most powerful quantum mechanical method at hand, in the field of time-dependent reaction dynamics. The applicant has spent three years as post-doctoral fellow of the EC-RTN entitled "Reaction dynamics: experimental and theoretical studies on the dynamics of reactions of atoms and radicals". During this time, the applicant has worked in tight collaboration with one of the developers of the MCTDH method, Dr. U. Manthe (Technical University of Munich).

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Baldiri Reixach 10-12