Hader, K., Albert, J., Gross, E. K. U., Engel, V.
Electron-nuclear wave-packet dynamics through a conical intersection
Journal of Chemical Physics 146, (7),pp 074304/1-5 (2017)
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.
TH-2017-04