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Electron and Positron Scattering by the Formamide Molecule.

Murilo O Silva1, Giseli M Moreira1, Márcio H F Bettega1

  • 1Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-980 Curitiba, Paraná, Brazil.

The Journal of Physical Chemistry. A
|June 10, 2020
PubMed
Summary

We calculated electron and positron collision cross sections for formamide. A π* shape resonance was identified around 2.38 eV, with results showing good agreement for electron collisions.

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Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry
  • Computational Physics

Background:

  • Formamide (HCONH2) is a polar molecule with significant applications.
  • Understanding electron and positron interactions with formamide is crucial for various chemical and physical processes.
  • Limited theoretical and experimental data exist for these collisions, especially for positrons.

Purpose of the Study:

  • To calculate elastic integral, differential, and momentum transfer cross sections for electron-formamide and positron-formamide collisions.
  • To identify and characterize resonances in these scattering processes.
  • To provide theoretical data for future experimental validation and applications.

Main Methods:

  • Schwinger multichannel method was employed for electron collisions (static-exchange and static-exchange plus polarization approximations).
  • Static plus polarization approximation was used for positron collisions.
  • Born-closure procedure was applied to account for the molecule's permanent dipole moment.

Main Results:

  • A well-characterized π* shape resonance was found at approximately 2.38 eV, belonging to the A″ symmetry.
  • Calculated cross sections for electron collisions showed good qualitative agreement with existing literature data.
  • First theoretical cross sections for positron-formamide collisions were reported, compared with those for formic acid.

Conclusions:

  • The study provides comprehensive cross-section data for electron and positron interactions with formamide.
  • The identified resonance offers insights into the molecule's electronic structure and scattering dynamics.
  • The findings contribute valuable theoretical data in the absence of experimental results for positron collisions.