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MO: Fachverband Molekülphysik
MO 6: Femtosecond Spectroscopy I
MO 6.5: Vortrag
Montag, 12. März 2012, 17:30–17:45, V38.03
Simulation of Vibrational Dephasing of I2 in a Krypton Matrix — •Max Buchholz1, Frank Großmann1, and Burkhard Schmidt2 — 1Institut für Theoretische Physik, Technische Universität Dresden, 01062 Dresden — 2Institut für Mathematik, Freie Universität Berlin, Arnimallee 6, 14195 Berlin-Dahlem
In four-wave mixing experiments on iodine in a krypton matrix in the Apkarian group
[M. Karavitis et al, Phys. Chem. Chem. Phys. 7, 791 (2005)], the decay of coherences
between vibrational eigenstates in the electronic ground state
of the iodine molecule has been investigated for a range of
eigenstates and temperatures. Motivated by these experiments, we study the dynamics of an I2 molecule in
the first micro-solvation shell comprising a Kr17 double icosahedron using
numerical quantum-dynamic models as well as a linearized semiclassical IVR approach
[X. Sun and W. H. Miller, J. Chem. Phys. 110, 6635 (1999)].
We are trying to reproduce the experimental decoherence rates by making use
of a reduced dimensionality model consisting of krypton ("bath") modes with different coupling to the
I2 vibrational ("system") mode.
This work was supported by the DFG through grant GR 1210/4-2.