Core hole screening and decay rates of double core ionized first row hydrides
Inhester, L., Groenhof, G., & Grubmüller, H. (2013). Core hole screening and decay rates of double core ionized first row hydrides. Journal of Chemical Physics, 138(16), 164304. https://doi.org/10.1063/1.4801660
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Journal of Chemical PhysicsDate
2013Copyright
© 2013 AIP Publishing LLC. Published in this repository with the kind permission of the publisher.
Because of the high intensity, X-ray free electron lasers allow one to create and probe double core
ionized states in molecules. The decay of these multiple core ionized states crucially determines the
evolution of radiation damage in single molecule diffractive imaging experiments. Here we have
studied the Auger decay in hydrides of first row elements after single and double core ionization by
quantum mechanical ab initio calculations. In our approach the continuum wave function of the emitted
Auger electron is expanded into spherical harmonics on a radial grid. The obtained decay rates of
double K-shell vacancies were found to be systematically larger than those for the respective single
K-shell vacancies, markedly exceeding the expected factor of two. This enhancement is attributed to
the screening effects induced by the core hole. We propose a simple model, which is able to predict
core hole decay rates in molecules with low Z elements based on the electron density in the vicinity
of the core hole.
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