Elastic and inelastic low-energy electron scattering from pyridine

Area of Science:

• Theoretical Chemistry
• Atomic and Molecular Physics
• Quantum Mechanics

Background:

• Electron scattering studies are crucial for understanding molecular interactions.
• Pyridine's electronic structure and scattering properties require detailed investigation.

Purpose of the Study:

• To comprehensively investigate elastic and inelastic electron scattering from molecular pyridine.
• To identify and characterize shape and core-excited resonances in pyridine.
• To compare theoretical results with existing experimental and computational data.

Main Methods:

• Utilized the ab initio R-matrix method.
• Employed static exchange plus polarization and close-coupling approximations.
• Calculated cross sections for incident energies up to 10 eV.

Main Results:

• Identified low-lying shape resonances (1 2B1, 1 2A2, 2 2B1) and five core-excited resonances.
• Total elastic and momentum transfer cross sections show good agreement with reference data.
• Differential elastic cross sections exhibit distinct behavior compared to benzene, pyrazine, and pyrimidine at low energies.

Conclusions:

• The study provides a detailed theoretical account of electron scattering from pyridine.
• Core-excited resonances below the ionization threshold were observed to influence inelastic electronic excitation cross sections.
• Findings contribute to a deeper understanding of electron-molecule interactions in heterocyclic compounds.