Abstract
We present an ab initio computational study of the Auger spectra of methane, ethane, ethylene, and acetylene. Auger spectroscopy is a established technique to probe the electronic structure of molecules and exploits the Auger-Meitner effect that coreionized states produced by X-ray irradiation undergo. We compute partial decay widths for the relevant decay channels using coupled-cluster theory with single and double substitutions (CCSD) and equation-of-motion-CCSD theory combined with complex-scaled basis functions and Feshbach-Fano projection. We generate Auger spectra from these partial widths and draw conclusions about the strength of particular decay channels and trends between the four molecules. A connection to experimental results about fragmentation pathways of the electronic states produced by Auger decay is also made.
Supplementary materials
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Supporting Information
Description
Molecular structures, basis sets, partial decay widths, data used to generate figures in the manuscript
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