Excitation of vibrational modes in the ionization of water molecule by XUV/X-ray radiation

Abstract

We present a theoretical study of the vibrationally resolved core photoionization of the water molecule up to high photon energies. In order to understand the role of the coupled electron-nuclear motion in polyatomic molecules, we thus have implemented a new methodology to describe all vibrational modes of a polyatomic molecule. We show our preliminary results on the O(1s) photoionization, with special focus on the vibrationally resolved cross sections in a large range of photon energies, reaching up to 1500 eV