Mainz 2017 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 1: Photochemistry

MO 1.1: Hauptvortrag

Montag, 6. März 2017, 14:30–15:00, N 6

Dynamic Solvent Effects Treated with a Quantum/Classical TDSCF Approach — •Martin Peschel, Julius Zauleck, Florian Rott, and Regina de Vivie-Riedle — Ludwig-Maximilians-Unversity, Munich, Germany

The simulation of quantum dynamics on potential energy surfaces is a powerful tool to examine chemical reactions. The course of these reactions might be substantially altered in solution. A coupled quantum dynamics/molecular dynamics approach (cQD/MD) is presented to introduce solvent effects into the simulations. It treats the solvent by classical molecular dynamics and couples this classical system to the quantum solvated molecule in a time-dependent self-consistent fashion. We discuss the solvent-induced changes in wavepacket coherence and dispersion of the quantum system. As an example, the photodissociation of ICN in liquid argon is considered in detail with an outlook on more complex systems.