Stuttgart 2012 – scientific programme
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MO: Fachverband Molekülphysik
MO 13: Poster 1: Cold Molecules, Femtosecond Spectroscopy, Molecular Dynamics
MO 13.28: Poster
Tuesday, March 13, 2012, 16:30–19:00, Poster.IV
Multidimensional Quantum Dynamics of Coupled Carbonyl Vibrations — •Mateusz Lisaj and Oliver Kühn — Institute of Physics, Rostock University, Rostock, Germany
The six coupled carbonyl vibrations in the model system Fe2(µ SC3H6−S)(CO6) are investigated. First, quantum chemical (DFT) calculations are performed to span a six-dimensional potential energy surface (PES) in terms of normal mode coordinates. Relevant anharmonic couplings are identified and strategies for representation of PES and dipole moment surface are derived. The quantum dynamics of this model system is studied on the basis of the Multiconfiguration time-dependent Hartree method. Emphasis is put on the signatures of anharmonic couplings in linear and nonlinear infrared spectroscopy.