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MO: Fachverband Molekülphysik
MO 16: Femtosecond Spectroscopy II
MO 16.6: Vortrag
Donnerstag, 12. März 2020, 15:15–15:30, f102
Simulating the XUV spectra of ultrafast dissociating vinyl bromide — •Florian Rott1, Maurizio Reduzzi2,3, Thomas Schnappinger1, Stephen R. Leone2,4,5, and Regina de Vivie-Riedle1 — 1Department of Chemistry, LMU Munich, Germany — 2Department of Chemistry, University of California, Berkeley, USA — 3ICFO - The Institute of Photonics Sciences, The Barcelona Institute of Science and Technology, Spain — 4Chemical Sciences Division, Lawrence Berkeley National Laboratory, USA — 5Department of Physics, University of California, Berkeley, USA
The ultrafast dissociation of vinyl bromide after strong-field excitation is characterized experimentally and theoretically.
After a multiphoton excitation of the ππ* transition, the relaxation process is illuminated via Attosecond Transient Absorption Spectroscopy (ATAS) using the bromine M-edge.
Using non-adiabatic molecular dynamics at the complete active space self-consistent field (CASSCF) level of theory including singlet and triplet states we simulated the dissociation after excitation to the bright π π* state.
For the calculation of the XUV absorption spectra the bromine 3d core-excited states as well as the valence excited states of vinyl bromide were computed using the restricted active space perturbation theory (RASPT2).
Combining the structural information from the dynamics simulation with the calculated XUV spectra we are able to simulate the corresponding time-dependent transient absorption spectrum of vinyl bromide.
The simulated spectrum shows a good agreement with the experimental ATAS trace in the relevant energy range.