Quantum Dynamics of Chemical Reactions
Accurate quantum calculation of thermal
and reaction probabilities for gas
. Quantum effects in
hydrogen transfer reactions.
transition state concepts and flux correlation functions.
Molecular Spectroscopy and Photochemistry
Photoinduced dynamics of molecules:
and spectroscopy - femtochemistry
Nonadiabatic transitions caused by conical intersections of potential
energy surfaces. Photodissociation and Isomerization.
Spectroscopy of molecules with
strong vibronic coupling.
Proton transfer processes in organic molecules. Tunneling splittings
and vibrational spectroscopy of molecules with symmetric intramolecular
Quantum Molecular Dynamics
Development of numerical methods for the efficient description of multi-dimensional quantum
dynamics of large molecular
Multi-dimensional potential energy surfaces
time-dependent Hartree (MCTDH)
approach for accurate wavepacket dynamics,
- mixed quantum classical approaches and
matrix description for the approximate treatment of larger systems.
Construction of multi-dimensional
quantum dynamics simulations. Ab
for the systematic
construction of multi-dimensional surfaces.
R. Becker, 01.09.11