Authors: Sala, Matthieu
Doctoral thesis nominated by the Université de Bourgogne, and Université Montpellier 2, France
Encompasses different cutting-edge methods in quantum chemistry and quantum dynamics
Links quantum physics and photochemistry for the chosen model systems
Investigations performed in close collaboration with experimentalists, for a rigorous verification of both theoretical and experimental results

The central subject of this thesis is the theoretical description of ultrafast dynamical processes in molecular systems of chemical interest and their control by laser pulses. This work encompasses different cutting-edge methods in quantum chemistry, quantum dynamics and for the rigorous description of the interaction of light and matter at the molecular level. It provides a general quantum mechanical framework for the description of chemical processes guided by laser pulses, in particular near conical intersections, i.e. geometries where the nuclear and electronic motions couple and the molecule undergoes non-adiabatic (or non-Born-Oppenheimer) dynamics. In close collaboration with experimentalists, the author succeeds in making a decisive step to link and to apply quantum physics to chemistry by transferring state of the art techniques and concepts developed in physics to chemistry, such as "light dressed atoms and molecules" and "adiabatic Floquet theory". He applies these techniques in three prototypic model systems (aniline, pyrazine and NHD2) using high-level electronic structure calculations. Readers will enjoy the comprehensive and accessible introduction to the topic and methodology, as well as the clear structure of the thesis.

Number of Illustrations and Tables
41 illus., 13 in colour
Topics
Theoretical and Computational Chemistry
Quantum Physics
Math. Applications in Chemistry
Atoms and Molecules in Strong Fields, Laser Matter Interaction
Computer Applications in Chemistry

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