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Journal Article

Core hole screening and decay rates of double core ionized first row hydrides.

MPS-Authors
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Inhester,  L.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

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Groenhof,  G.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

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Grubmüller,  H.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

Fulltext (public)

1784422.pdf
(Publisher version), 676KB

Supplementary Material (public)

1784422_ERR.pdf
(Supplementary material), 208KB

Citation

Inhester, L., Groenhof, G., & Grubmüller, H. (2013). Core hole screening and decay rates of double core ionized first row hydrides. The Journal of Chemical Physics, 138(16): 164304. doi:10.1063/1.4801660.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0013-ADF0-E
Abstract
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.