Charge migration and attosecond solitons in conjugated organic molecules

Charge migration is the electronic response that immediately follows localized ionization or excitation in a molecule, before nuclei have time to move. It typically unfolds on sub-femtosecond scales and most often corresponds dynamics far from equilibrium, involving multi-electron interactions complex chemical environment. While charge has been documented experimentally theoretically multiple organic inorganic compounds, general mechanism regulates it remains unsettled. In this work we use tools nonlinear analyze takes place along backbone of conjugated hydrocarbons, which simulate using time-dependent density functional theory. electron-density framework show modes emerge as attosecond solitons demonstrate same type solitary-wave both simplified model systems full three-dimensional molecular simulations. We these attosecond-soliton result balance between dispersion effects tied interactions.%Our soliton-mode mechanism, it, pave way for understanding broad range molecules.%For instance, opportunities chemically steering via functionalization, can alter initially electron perturbation its subsequent evolution.