Core-valence double ionization of carbon suboxide

Area of Science:

• Atomic and Molecular Physics
• Quantum Chemistry
• Spectroscopy

Background:

• Core-valence double ionization is a complex process involving simultaneous removal of electrons from core and valence shells.
• Understanding these processes is crucial for interpreting complex molecular spectra and electronic structure.
• Carbon suboxide (C2O2) presents a unique system for studying core-level electron dynamics due to its distinct carbon environments.

Purpose of the Study:

• To measure and analyze the core-valence double ionization spectra of carbon suboxide.
• To compare experimental spectra with theoretical calculations to understand the ionization dynamics.
• To assign spectral features and investigate Auger decay mechanisms following core ionization.

Main Methods:

• Experimental measurement of core-valence double ionization spectra using synchrotron radiation above the O 1s and C 1s edges.
• Comparison of experimental spectra with theoretical electronic structure calculations using the sudden approximation.
• Analysis of Auger decay spectra following core hole formation at different carbon atoms.

Main Results:

• Core-valence double ionization spectra of carbon suboxide show significant deviations from single ionization spectra.
• Theoretical calculations incorporating core-valence orbital overlap improve agreement with experimental data.
• Auger decay following C 1s ionization exhibits selectivity in final multiply charged states, dependent on the initial ionization site.

Conclusions:

• A more complex theoretical description, including orbital overlap, is necessary for accurate modeling of core-valence double ionization in carbon suboxide.
• Spectral features can be assigned by comparing experimental and calculated spectra.
• Auger decay pathways are sensitive to the initial core ionization site, providing insights into molecular electronic structure.