Nuclear effects in X-ray spectroscopy

People

Project coordinators: Sergey Bokarev, Sergei Ivanov
Co-worker: Sven Karsten, Julius Zimmermann

Project description

Despite working on the energy scales that are much larger than those corresponding to nuclear motions, it turns out that taking nuclear dynamics and the associated nuclear correlations into account can be of importance for X-ray spectroscopy. A popular frequency-domain approach that explicitly includes nuclear vibrational effects for X-ray spectra is to assume the shifted harmonic potentials for the initial and final electronic states, leading to the analytical Franck-Condon description. However, this approach is not appropriate for the cases where strong anharmonicities or pronounced conformational changes are present. Hence, the goal here is to develop a rigorous time-domain method and to establish a reliable protocol for simulating XAS and RIXS spectra that explicitly accounts for the environmental broadenings, explicit anharmonicity, and (time-ordered) nuclear correlation effects.

Publications

  1. S. Karsten, S. D. Ivanov, S. G. Aziz, S. I. Bokarev, O. Kühn
    A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy
    Journal of Chemical Physics 146, 224203 (2017); [LINK]

Financing

DFG Grant KU 952/10-1