Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules

Area of Science:

• Atomic and Molecular Physics
• Quantum Chemistry
• Chemical Physics

Background:

• Boron-containing molecules like B2H4 and B2H6 exhibit unique electronic structures due to "three-center two-electron" (3c-2e) bonds.
• Understanding electron interactions with these molecules is crucial for predicting their chemical behavior and physical properties.

Purpose of the Study:

• To compute and compare integral, differential, and momentum transfer cross sections for elastic electron collisions with B2H4 isomers and B2H6.
• To investigate the presence and impact of shape resonances in these scattering processes.

Main Methods:

• Schwinger multichannel method with norm-conserving pseudopotentials.
• Scattering calculations performed at static-exchange and static-exchange plus polarization levels.
• Energy range studied: 0.1 to 50 eV.

Main Results:

• Detailed cross sections for elastic electron scattering were obtained for B2H4 isomer I (C2v), isomer II (D2d), and B2H6 (D2h).
• The presence of shape resonances was identified in the calculated cross sections.
• Direct comparisons revealed distinct scattering behaviors among the three molecular targets.

Conclusions:

• The study provides comprehensive cross-section data for electron collisions with key boron hydrides.
• The findings contribute to a deeper understanding of electron-molecule interactions in electrodeficient systems.
• The identified shape resonances offer insights into the scattering dynamics.