Threshold photoelectron spectroscopy of monosulfur monofluoride (SF)

Area of Science:

• Chemical Physics
• Molecular Spectroscopy
• Quantum Chemistry

Background:

• Monosulfur monofluoride (SF) is a key molecule in various chemical processes.
• Accurate fundamental energies are crucial for understanding SF's reactivity and thermochemistry.
• Existing data for SF's ionization energy and spectroscopic constants require refinement.

Purpose of the Study:

• To precisely determine the adiabatic ionization energy (AIE) of monosulfur monofluoride (SF).
• To refine spectroscopic constants and fundamental energies of SF.
• To establish a reliable benchmark for future thermochemical calculations of SF and SF+.

Main Methods:

• Threshold photoelectron spectroscopy (TPES) utilizing vacuum ultraviolet synchrotron radiation.
• Coupling a microwave discharge reactor with synchrotron-based spectroscopy.
• Ab initio calculations to support experimental data analysis.

Main Results:

• High-precision measurement of the adiabatic ionization energy (AIE) of SF.
• Determination of key spectroscopic parameters, including vibrational constants and ionization thresholds.
• The most accurate AIE for SF reported to date: 10.195(5) eV.

Conclusions:

• The refined AIE of SF provides a critical benchmark for computational chemistry.
• Enhanced accuracy in SF thermochemical data improves reliability of databases.
• This work advances the understanding of SF's fundamental properties and energetics.