Berlin 2014 – scientific programme
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MO: Fachverband Molekülphysik
MO 18: Theory 3: Quantum Chemistry
MO 18.1: Talk
Thursday, March 20, 2014, 14:00–14:15, BEBEL SR144
Auger decay of double core holes in small linear molecules — •Ludger Inhester1, Gerrit Groenhof2, and Helmut Grubmüller1 — 1Max Planck Institut für biophysikalische Chemie, Göttingen — 2Universität Jyväskylä
Because of its high intensity X-FEL light is able to sequentially photo-ionize multiple core electrons and thus enables one to probe molecules with multiple core holes. Using quantum mechanical ab-initio methods we have investigated the Auger decay of single and double core hole states in small linear molecules, such as acetylene, nitrogen and carbon-monoxide. In our approach we use multi-reference configuration interaction calculation for the bound electrons while the electronic continuum is represented via the single center method, in which the continuum electron is expanded on a radial grid with spherical harmonics[1,2]. We find that the decay rate depends on where the core vacancies are located and that the highest decay rate is obtained if two vacancies are located on the same nucleus. This result is explained by the core hole induced rearrangements of the valence electronic structure. The implications of our findings for single molecule diffractive imaging application with X-FEL's will be discussed.
[1] Inhester et al., JCP 136, 144304 (2012) [2] Inhester et al., JCP 138, 164304 (2013)