Accurate quantum calculation of
thermal
rate constants and reaction probabilities for
gas
phase reactions and
reactions
on surfaces. Quantum effects in
hydrogen transfer reactions.
Quantum
transition state concepts and flux correlation functions.
Photoinduced dynamics of molecules:
photochemistry
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
hydrogen bridges.
Development of numerical methods for the efficient description of multi-dimensional quantum
dynamics of large molecular
systems
- the
multi-configurational
time-dependent Hartree (MCTDH)
approach for accurate wavepacket dynamics,
- mixed quantum classical approaches and
reduced density
matrix description for the approximate treatment of larger systems.
Construction of multi-dimensional
potential
energy surfaces required in
quantum dynamics simulations.
Ab
initio quantum
chemistry calculations.
Interpolation schemes
for the systematic
construction of multi-dimensional surfaces.
R. Becker, 01.09.11
