Dynamical (e,2e) studies of tetrahydropyran and 1,4-dioxane

Area of Science:

• Quantum Chemistry
• Atomic and Molecular Physics
• Chemical Physics

Background:

• Electron-impact ionization is a fundamental process in understanding molecular electronic structure.
• Highest Occupied Molecular Orbitals (HOMOs) are crucial for chemical reactivity and bonding.
• Tetrahydropyran and 1,4-dioxane are cyclic ethers with relevant applications.

Purpose of the Study:

• To experimentally and theoretically investigate the electron-impact ionization of tetrahydropyran and 1,4-dioxane.
• To compare experimental data with theoretical calculations to assess model accuracy.
• To gain insights into the dynamics of ionization processes for these molecules.

Main Methods:

• Utilized the (electron, 2 electron) or (e,2e) spectroscopy technique.
• Employed asymmetric coplanar kinematics with incident electrons at 250 eV.
• Measured angular distributions of 20 eV ejected electrons for ionization events.

Main Results:

• Experimental angular distributions were obtained for the electron-impact ionization of tetrahydropyran and 1,4-dioxane.
• A molecular 3-body distorted wave (3B-DW) theoretical model was used for comparison.
• Fair agreement was observed between experimental data and 3B-DW theoretical predictions.

Conclusions:

• The study validates the 3B-DW theoretical model for electron-impact ionization of these cyclic ethers.
• Similarities in target structures highlight limitations and areas for improvement in theoretical calculations.
• Enhanced understanding of ionization dynamics and electron correlation effects in molecules was achieved.