SAMOP 2021 – scientific programme
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MO: Fachverband Molekülphysik
MO 7: Poster 1
MO 7.20: Poster
Thursday, September 23, 2021, 17:30–19:30, P
Charge migration in aminophenol following sub-fs X-Ray pulses: Influence of nuclear effects and the XFEL shot-to-shot variation — •Gilbert Grell1,2, Zhaoheng Guo3, Agostino Marinelli3, James P. Cryan3, Alicia Palacios2, and Fernando Martín1,2 — 1IMDEA Nanociencia, Madrid, 28049, Spain — 2Departamento de Química, Universidad Autónoma de Madrid, 28049, Spain — 3SLAC National Accelerator Laboratory, Menlo Park, 94025, CA, USA
Recently, it has been demonstrated at the LCLS facility that XFELs are capable of producing sub-fs soft X-Ray pulses. This makes it now possible to use tunable soft X-Ray pulses, with much higher intensity than their high harmonic generation counterparts, enabling nonlinear spectroscopies to investigate attosecond electron dynamics in molecules. We here present theoretical results describing the ultrafast charge dynamics induced in the p-aminophenol molecule ionized with a sub-fs 260 eV pulse, i.e. below the carbon K-edge. The ionization calculations have been carried out using the static exchange B-spline DFT method that has been successfully applied in related studies at lower photon energies. In particular we scrutinize the influence of the shot-to-shot variation in terms of envelope, phase, and intensity by considering a set of 100 different X-Ray pulses obtained from start-to-end simulations of the XFEL. Moreover, we examine the ground state nuclear effects in the resulting charge fluctuations. To this end we take into account an ensemble of molecular geometries sampled from the equilibrium Wigner distribution.