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Differential and total (e,2e) cross sections of simple polyatomic molecules.

Christophe Champion1, Jocelyn Hanssen, Paul-Antoine Hervieux

  • 1Laboratoire de Physique Moléculaire et des Collisions, Institut de Physique, 1 boulevard Arago, Technopôle 2000, 57078 Metz, Cedex 3, France.

The Journal of Chemical Physics
|November 13, 2004
PubMed
Summary

This study presents a new theoretical method for calculating electron ionization cross sections in molecules like ammonia and methane. The approach accurately predicts experimental data for molecular ionization by electron impact.

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Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry
  • Chemical Physics

Background:

  • Accurate calculation of ionization cross sections is crucial for understanding molecular interactions.
  • Previous theoretical models often struggle with polyatomic molecules.

Purpose of the Study:

  • To develop and validate a theoretical approach for calculating differential and total ionization cross sections of polyatomic molecules.
  • To investigate the electron impact ionization of ammonia (NH3) and methane (CH4).

Main Methods:

  • Utilized the distorted wave Born approximation without exchange.
  • Employed the independent electron model.
  • Described molecular wave functions using linear combinations of atomic orbitals.
  • Introduced an effective potential to account for electron-electron interactions.

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Main Results:

  • The theoretical approach accurately calculates ionization cross sections for NH3 and CH4.
  • Results show good agreement with existing experimental data for multiple differential and total cross sections.
  • Comparison with H2O ionization data is also presented.

Conclusions:

  • The developed theoretical method provides a reliable tool for predicting molecular ionization cross sections.
  • The independent electron model with effective potential distortion is effective for polyatomic molecules.
  • The findings contribute to a better understanding of electron-molecule interactions.