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Zauleck, Julius P. P.; Peschel, Martin T.; Rott, Florian; Thallmair, Sebastian; Vivie-Riedle, Regina de (2018): Ultrafast Reactive Quantum Dynamics Coupled to Classical Solvent Dynamics Using an Ehrenfest Approach. In: Journal of Physical Chemistry A, Vol. 122, No. 11: pp. 2849-2857
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Abstract

The inclusion of solvent effects in the theoretical analysis of molecular processes becomes increasingly important. Currently, it is not feasible to directly include the solvent on the quantum level. We use an Ehrenfest approach to study the coupled time evolution of quantum dynamically treated solutes and classical solvents system. The classical dynamics of the solvent is coupled to the wavepacket dynamics of the solute and rotational and translational degrees of freedom of the solute are included classically. This allows quantum dynamics simulations for ultrafast processes that are decided by environment interactions without explicit separation of time scales. We show the application to the dissociation of ICN in liquid Ar as a proof of principal system and to the more applied example of uracil in water.