Stuttgart 2012 – scientific programme

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MO: Fachverband Molekülphysik

MO 3: Quantum Chemistry

MO 3.4: Talk

Monday, March 12, 2012, 15:00–15:15, V38.02

Auger spectrum of a water molecule after single and double core ionization — •Ludger Inhester, Carl F. Burmeister, Gerrit Groenhof, and Helmut Grubmüller — Max Planck Institut für biophysikalische Chemie, Göttingen

The high intensity of Free Electron Lasers (FEL) opens up the possibility to do single-shot molecule scattering experiments. However, even for small molecules radiation damage induced by absorption of high intense x-ray sources is not yet fully understood. To provide insight into this process, we have studied the dynamics of a water molecule in single and double core ionized states by means of electronic transition rate calculations and ab initio molecular dynamics (MD) simulations. From MD trajectories photoionization and Auger transition rates were computed based on electronic continuum wavefunctions obtained by explicit integration of the coupled radial Schrödinger equations. To account for the nuclear dynamics during the core hole lifetime the calculated electron emission spectra for different molecular geometries were accumulated according to time-dependent populations.

We find that, in contrast to the single core ionized water molecule, the nuclear dynamics for the double core ionized water molecule during the core hole lifetime strongly affects the resulting electron emission spectra. In addition, the lifetime of the double core ionized water was found to be significantly shorter than half of the single core hole lifetime.