Hannover 2016 – scientific programme
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MO: Fachverband Molekülphysik
MO 18: The Modelling of Molecular Dynamics
MO 18.6: Talk
Thursday, March 3, 2016, 15:45–16:00, f142
Molecular quantum dynamics coupled with classical molecular dynamics of the solvent environment — •Florian Rott1, Sebastian Thallmair1,2, Julius Zauleck1, and Regina de Vivie-Riedle1 — 1Department Chemie, LMU München — 2LS für BioMolekulare Optik, LMU München
Recently, we introduced a new method combining quantum dynamics (QD) and classical molecular dynamics (MD) to model the influence of an explicit solvent environment on the QD of molecular reactions [1]. In this QD/MD approach we extract solvent potentials from MD trajectories by evaluating a set of different snapshots. The solvent potentials are included in the Hamiltonian used for the QD calculations. Using this method we were able to describe the photochemical bond cleavage of diphenylmethylphosphonium ions in solution.
So far, the solvent molecules have been frozen and no feedback from the QD system to the MD system has been included.
We will present an extension of the method where both systems are propagated at the same time.
Using the Ehrenfest method, we will show how the interactions between the quantum system and the calssical MD system are calculated.
We demonstrate our method for the photoinduced dynamics of ICN in liquid argon and present first results.
[1] S. Thallmair, J. P. P. Zauleck, R. de Vivie-Riedle, J. Chem. Theory Comput. 11, 1987 (2015).