Electron Scattering by Tetrahydrofuran Molecules: Elastic and Electronically Inelastic Interactions
Yan A C de Avó1, Giseli M Moreira2,3, Romarly F da Costa1
1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo, Brazil.
The Journal of Physical Chemistry. A
|November 17, 2025
Summary
Electron scattering cross sections for tetrahydrofuran were calculated using the Schwinger multichannel method. Results show excellent agreement with experimental data and literature, particularly for resonances and inelastic scattering.
Area of Science:
- Computational Chemistry
- Atomic and Molecular Physics
- Quantum Scattering Theory
Background:
- Understanding electron-molecule interactions is crucial for various chemical and physical processes.
- Tetrahydrofuran (THF) is an important organic molecule with limited data on its electron scattering properties.
Purpose of the Study:
- To compute elastic and electronically inelastic electron scattering cross sections for tetrahydrofuran (THF) up to 30 eV.
- To investigate the influence of multichannel coupling effects on scattering models.
- To provide a benchmark for previously uncharacterized individual excitation channels in THF.
Main Methods:
- Employed the Schwinger multichannel method with norm-conserving pseudopotentials for electron scattering calculations.
- Analyzed five distinct scattering models with varying channel coupling schemes.
- Calculated elastic and electronically inelastic cross sections for electron-tetrahydrofuran collisions.
Main Results:
- Computed elastic cross sections show strong agreement with existing experimental data.
- Identified three π* resonances, with positions matching literature values.
- Found that the number of coupled channels significantly impacts inelastic cross-section magnitudes.
Conclusions:
- The Schwinger multichannel method accurately describes electron scattering by tetrahydrofuran.
- Channel coupling is a critical factor in accurately modeling inelastic electron scattering.
- The study provides essential data for understanding electron-THF interactions and electronic excitations.
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