Quantum control of molecular systems: application to conical intersections and to heterogeneous catalysis

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Controlling reactivity of a chemical process by selecting reactant internal quantum states, particularly by laser fields, is a central question in chemical dynamics. In this project, we propose the study of two different systems which require a common methodology: (i) the ring-openig of spiropyran, and (ii) the dissociative chemisorption of H2O on transition-metal surfaces.Photochromism is the light-induced reversible transformation of a chemical species between two forms with different absorption spectra. Photochromic materials have given rise to many industrial applications such as optical switches, ophthalmic glasses, optical memories, and non-linear optical devices. Our goal is to show the possibility of controling the ring-opening of spiropyran by laser pulses. The research will be done in close collaboration with experimentalists.The second problem to tackle is the dissociative chemisorption of H2O on transition-metal surfaces, producing chemisorbed H and OH species. This is an important and often obligatory step in many heterogeneous catalytic processes, such as the water-gas shift (WGS) reaction or steam reforming.