Gilbert Grell

Imdea Nanociencia, Madrid

ABSTRACT

Recently, X-Ray free electron laser (XFEL) facilities have been demonstrated to be capable of producing sub-fs soft X-Ray pulses, using the method of X-Ray laser-enhanced attosecond pulse generation (XLEAP) at the LCLS facility [1]. This makes it now possible to use tunable soft X-Ray pulses, carrying a much higher intensity than their respective high harmonic generation counterparts, enabling nonlinear spectro-scopies to investigate attosecond electron dynamics in molecules.

We here present theoretical results describing the ultrafast charge dynamics induced in the 4-aminophenol molecule (C6H4-OH-NH2) 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 previous studies at lower photon energies [2, 3]. 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 generated 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.

[1] Duris J et al. Nat. Phot. 14, 30 (2020)
[2] Calegari F et al. Science 346, 336 (2014)
[3] Lara-Astiaso M et al. J. Phys. Chem. Lett. 9, 4570 (2018)

Poster Session Link:

https://gather.town/invite?token=0pEoq7VP

If you have any questions for the presenter, please contact them by either one of the following ways:

Gilbert Grell Community Page Link

Email: Gilbert.grell@imdea.org