Cationic double K-hole pre-edge states of CS₂ and SF₆

Area of Science:

• Atomic and Molecular Physics
• Quantum Chemistry
• X-ray Spectroscopy

Background:

• Double inner-shell vacancies represent an unexplored area of electronic states.
• X-ray instrumentation advances enable new spectroscopic measurements.

Purpose of the Study:

• To measure and interpret spectra of electronic states associated with double K-shell holes.
• To investigate direct and conjugate shake-up phenomena in molecules.

Main Methods:

• Utilized single electron spectroscopy to obtain spectra.
• Employed a high-level theoretical model for interpretation.
• Studied carbon disulfide (CS2) and sulfur hexafluoride (SF6) molecules.

Main Results:

• Obtained spectra for double K-shell hole states with one electron excited.
• Achieved excellent agreement between experimental data and theoretical predictions.
• Identified similarities and differences between single and double core-hole states.

Conclusions:

• The study provides a detailed understanding of electronic states with double inner-shell vacancies.
• New insights into direct vs. conjugate shake-up mechanisms in molecular systems were gained.
• Established a connection between X-ray absorption spectra of single core holes and double core-hole states.