Ultrafast dynamics in the bifunctional PENNA neutral and cation molecule induced by ultrashort photoexcitation

29th International Conference on Photonic, Electronic, and Atomic Collisions

Sun, Shoutian^1 ; Mignolet, Benoât^1 ; Remacle, Françoise^1

Theoretical Physical Chemistry, Department of Chemistry, versity of Liege, Belgium^1

关键词: Cation molecules;    Cationic state;    Electronic dynamics;    Nuclear dynamics;    Partitioning techniques;    Theoretical investigations;    Time-dependent Hamiltonians;    Ultra-fast dynamics;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/11/112068/pdf
DOI  :  10.1088/1742-6596/635/11/112068

来源: IOP

【 摘 要 】

We report on a theoretical investigation on ultrafast dynamics induced in the neutral and cationic states of the PENNA molecule by a short, strong optical pulse. The ultrafast, short time, electronic dynamics is computed by solving the time-dependent Schroedinger equation for the time-dependent Hamiltonian that includes the coupling to the strong field. The partitioning technique is implemented to take into account the coupling to the ionization continua. Preliminary results on the onset of nuclear dynamics that follows the excitation by the pump pulse will be discussed.