title: Electron-nuclear wave-packet dynamics through a conical intersection.
abstract: 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 directly 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, in the case of a highly efficient population transfer between the respective adiabatic states, neither the nuclear nor the electronic density is influenced by the existence of a CoIn. This is the case because the nuclear-electronic wave packet moves on the complete potential energy surface which changes its topology smoothly as a function of all particle coordinates.
authors.affiliation: Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Emil-Fischer-Strasse 42, Campus Nord, 97074 Würzburg, Germany.
authors.forename: Kilian
authors.initials: K
authors.lastname: Hader
authors.affiliation: Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Emil-Fischer-Strasse 42, Campus Nord, 97074 Würzburg, Germany.
authors.forename: Julian
authors.identifier: 000000017087334X
authors.initials: J
authors.lastname: Albert
authors.affiliation: Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
authors.forename: E K U
authors.initials: EK
authors.lastname: Gross
authors.affiliation: Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Emil-Fischer-Strasse 42, Campus Nord, 97074 Würzburg, Germany.
authors.forename: Volker
authors.initials: V
authors.lastname: Engel