This project deals with the ab
initio calculation of the electronic structure of molecules
in the presence of strong external magnetic fields. We
develop and apply computational methods and
techniques which allow the investigation of the intricate
topology of the potential energy surfaces.
Pictures of the changing charge
distribution with varying nuclear configuration
in a strong magnetic field
Electronically excited states
and their potential energy surfaces showing a
conical intersection induced by the external field leading
to
ultrafast decay mechanisms.
With increasing field strength
atoms and in particular molecules undergo a series of
symmetry crossovers of their
ground states which leads to a very complex behaviour
of their energetics and
dynamics.
An Example of a Symmetry Crossover
for the Ground State of the Hydrogen
Molecule with Increasing Field Strength
