Chemical Dynamics

Subgroup leader: Dr. Ralph Welsch

Research Interests

Chemical dynamics

Ultrafast molecular science
Non-adiabatic molecular dynamics
Attosecond physics and chemistry
Proton transfer
Electron transfer
Proton-coupled Electron transfer
State-resolved reactive scattering
Surface reactions
Ionization dynamics of molecules and clusters
Time-resolved XUV and X-ray spectroscopies
THz spectroscopy

Methods: development and implementation of quantum and semi-classical molecular dynamics approaches

Multi Configuration Time-Dependent Hartree (MCTDH)
multi-layer MCTDH (ml-MCTDH)
Ring-Polymer Molecular Dynamics (RPMD)
Centroid Molecular Dynamics (CMD)
Mixed quantum/classical approaches
Coupled electronic-nuclear dynamics beyond Born-Oppenheimer

Research Highlights

Electron hole density evolution in CO2 after creation of a superposition of electron hole state by ionization with an XUV laser. The electron hole evolves in a period of 110 fs and its dynamics is coupled to nuclear displacements through non-adiabatic coupling effects.

For details see [PRL 113, 113003 (2014)]

Electron hole density in a protonated water cluster consisting of 21 water molecules. D0 is the ground electronic state of the ion whereas D62 corresponds to a highly excited valence ionic state. Valence holes relax via non-adiabatic effects with 100 fs after ionization. We propose that this relaxation can be followed by time-resolved x-ray absorption spectroscopy.

Further details can be found in [Farad. Disc. 171, 457-470 (2014)]