Hannover 2013 – scientific programme
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MO: Fachverband Molekülphysik
MO 13: Quantum Chemistry and Molecular Dynamics II
MO 13.5: Talk
Tuesday, March 19, 2013, 15:00–15:15, F 107
Core hole screening and decay rates of double core ionized first row hydrides — •Ludger Inhester1, Gerrit Groenhof2, and Helmut Grubmüller1 — 1Max Planck Institut für biophysikalische Chemie, Göttingen — 2Nanoscience Center, University of Jyväskylä, Finland
Because of their high intensity, X-ray free electron lasers provide the opportunity to create and probe double core ionized states in molecules. The decay of these multiple core ionized states crucially contributes to radiation damage in single molecule diffractive imaging experiments. Here we have studied the Auger decay after single and double core ionization in hydrides of first row elements by quantum mechanical ab initio methods[1]. In our approach the continuum wave function of the emitted Auger electron is expanded into spherical harmonics on a radial grid, centered on the core hole site. A systematic increase in the total double core ionized state decay rate is seen -- markedly beyond the expected two-fold rate increase. We explain this enhancement in terms of the stronger valence shell contraction that screens the core hole.
[1] L. Inhester et al., JCP 136, 144304 (2012).