Mainz 2017 – scientific programme

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MO: Fachverband Molekülphysik

MO 6: Theory of Molecular Dynamics

MO 6.5: Talk

Tuesday, March 7, 2017, 12:15–12:30, N 25

Electron-nuclear wave-packet dynamics through a conical intersection: does the electron care? — •Julian Albert¹, Kilian Hader¹, E. K.U. Gross², and Volker Engel¹ — ¹Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Emil-Fischer-Str. 42, 97074 Würzburg, Germany — ²Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle, Germany

We investigate the coupled electron-nuclear dynamics in a model system showing a conical intersection (CoIn) between two excited state potential energy surfaces. Within the model, a single electron and nucleus move in two dimensions in an external static field. It is demonstrated that the nuclear density conserves its initial Gaussian shape when passing the CoIn whereas the electronic density remains approximately constant. This is in sharp contrast to the picture which evolves from an analysis within the basis of adiabatic electronic states. There, dramatic changes are seen in the dynamics of the different nuclear components of the total wave function. It is thus documented that neither the nuclear nor the electronic density obtained directly from the wave packet motion in the complete configuration space spanned by electronic and nuclear degrees of freedom, are influenced by the existence of a CoIn.