CM0702 - Chemistry with Ultrashort Pulses and Free-Electron Lasers: Looking for Control Strategies Through Exact Computations

The main objective of the Action is to establish an interdisciplinary European programme to develop new computational tools and to combine them with state-of-the-art quantum-chemistry methods to investigate the new chemistry that arises when molecules and, in particular, chemical reactions are exposed to ultrashort xuv and x-ray laser pulses.

The advent of xuv and x-ray ultrashort pulses produced by free-electron lasers and high harmonic generation has opened up the way to a new chemistry at the femto and attosecond time scales. Processes such as ionisation and dissociation can now be monitored in real time, which can be used to develop novel control strategies of chemical reactions. Nevertheless, experiments in this field are difficult to interpret due to the many electronic and nuclear degrees of freedom involved. The implementation of nearly exact theoretical methods in supercomputers has made it possible to guide experimental research for simple molecules. Such methods lie outside the traditional quantum chemistry realm since, e.g., they must accurately reproduce the time evolution of the electronic and nuclear motion, including both excited and continuum states. Therefore, the necessary extension to complex systems, like many-electron atoms, molecules and nanoparticles, requires the joint efforts of the leading European groups included in this Action.

Keywords: Chemistry with free-electron lasers and high-order harmonic generation, femtosecond and attosecond chemistry, time-dependent computational methods, control of chemical reactions, ionization and dissociation of molecules, clusters and nano-objects.