Combining High Level Ab Initio Calculations With Laser Control of Molecular Dynamics

This project aims to develop the understanding of how electrons and nuclei move in polyatomic molecules that are excited by laser fields.  The dynamics of organic conjugated molecules are very important in chemical reactivity, and their photochemistry can be a model for chemical and biological processes such as bond breaking and formation, photoprotection of DNA, light harvesting and vision. The current project uses a combination of time-resolved experiments (measuring electrons and ions as a function of the delay between laser pulses) and theoretical simulations of the dynamics and the observables (using semi-classical approaches that capture the essential quantum dynamics in tractable calculations) in order to determine how the structure of the molecules affects their dynamics, in particular how it affects isomerization and internal conversion.   The role of electronic structure and electron correlation in strong field double ionization of small polyatomic molecules is also explored. In these studies very strong electric fields can remove more than one electron from the molecules, providing the opportunity to probe how the electrons interact with each other.