Hannover 2016 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 14: Posters 3: Novelties in Molecular Physics: Theory of Molecular Dynamics, Collisions and Energy Transfer, and Experimental Techniques

MO 14.2: Poster

Mittwoch, 2. März 2016, 16:30–19:00, Empore Lichthof

Coupled electron-nuclear dynamics: A comparison of methods — •Thomas Schnappinger, Julius Zauleck, Robert Siemering, and Regina de Vivie-Riedle — Department Chemie, LMU München

The purpose of this work is a first comparison of two methods describing a coupled electron-nuclear dynamics: the purely quantum mechanical ansatz NEMol and the TD-DFT based Ehrenfest dynamics. For this purpose the dynamics of (Z)-3-aminoacrolein in the electronic ground state was analyzed. Using different quantum chemical methods the potential profile of tautomerism was calculated and the critical points of the reaction were identified to set up one-dimensional potential energy surfaces along the reaction. We introduce a novel form of the NEMol ansatz which is formulated for a single electronic state. This modified NEMol ansatz was used to calculate the dynamics of the tautomerism using the one-dimensional potential energy surfaces. The TD-DFT based Ehrenfest dynamics was investigated for a single trajectory. The comparison between the NEMol ansatz and the TD-DFT Ehrenfest dynamics is so far limited due to the difference in dimensionality. Therefore the first steps for a one-dimensional TD-DFT Ehrenfest dynamics are presented. Comparing the TD-DFT Ehrenfest trajectory with a semi classical trajectory shows that the electron dynamics has an influence on the motion of the nuclei even for this very simple reaction in the electronic ground state.