WG3 – Control of chemical reactivity

Date: June 3, 2013

The topic of interest of WG3 is the control the reactivity of highly excited and/or ionized molecules through pump-probe techniques and High Harmonic spectroscopy, i.e., to control electron transfer, isomerization and dissociation with attosecond temporal and sub-Angstrom spatial resolution.

The following issues will be considered in this WG:

– Development and application of optimal control theory (OCT) to design pulses that achieve specific targets in the strong-field regime: suppressing ionization by field control, optimal control of the dissociation channels, optimizing pulses to obtain desired momentum distributions

– Use of time-resolved pump-probe techniques to control process relevant to atmospheric chemistry (for instance NO2 photodissociation) or biomolecules as uracil were the goal is to control the way to dissipate the excess of electronic energy before it causes bond breakage and consequent errors in the DNA code.

– Development and use of current theories to treat the dynamics of pump-probe experiments, this includes the study of potential energy surfaces in the excited states and localization of conical intersections with different methods (MCSCF, TD-DFT) and the study of the corresponding dynamics (MCTDH, Wave packet propagation, Ehrenfest dynamics)

– Study of the response of molecular systems irradiated by strong fields (pump sequence). Priority will be given to systems of experimental interest as homonuclear diatomic molecules, then to more complicated systems such as CO, NO, SO2 or H2O