Role of electron-nuclear coupled dynamics on charge migration induced by attosecond pulses in glycine

We present a theoretical study of charge dynamics initiated by an attosecond XUV pulse in the glycine molecule, which consists in delocalized charge fluctuations all over the molecular skeleton. For this, we have explicitly used the actual electron wave packet created by such a broadband pulse. We show that, for the chosen pulse, charge dynamics in glycine is barely affected by nuclear motion or non adiabatic effects during the first 8 fs, and that the initial electronic coherences do not dissipate during the first 20 fs. In contrast, small variations in the initial nuclear positions, compatible with the geometries expected in the Franck-Condon region, lead to noticeable changes in this dynamics. (C) 2017 Elsevier B.V. All rights reserved.