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An elementary method for calculating orientation-averaged fully differential electron-impact ionization cross

Junfang Gao1, J L Peacher, D H Madison

  • 1Department of Physics, University of Missouri-Rolla, MO 65409-0460, USA. jqzm6@umr.edu

The Journal of Chemical Physics
|December 15, 2005
PubMed
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Calculating fully differential cross sections (FDCS) for large molecules is challenging. This study proposes an approximation using orientation-averaged molecular orbitals to simplify calculations for electron-impact ionization, validated with H2 and N2 examples.

Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry
  • Computational Physics

Background:

  • Calculating fully differential cross sections (FDCS) for low-energy electron-impact ionization of large molecules lacks reliable theoretical methods.
  • Existing experimental data often involves averaging over molecular orientations, complicating theoretical comparisons.
  • The distorted-wave impulse approximation has been introduced as a potential advancement.

Purpose of the Study:

  • To develop and validate a theoretical approximation for simplifying FDCS calculations in electron-molecule ionization.
  • To provide theoretical justification for using orientation-averaged molecular orbitals in FDCS computations.
  • To assess the validity and applicability of this approximation for specific molecular targets.

Main Methods:

Related Experiment Videos

  • Introduction of the distorted-wave impulse approximation for electron-impact ionization.
  • Proposal and theoretical justification of using orientation-averaged molecular orbitals to approximate orientation-averaged FDCS.
  • Application of the approximation to electron-impact ionization of H2 and N2 molecules.

Main Results:

  • The paper provides theoretical justification for employing orientation-averaged molecular orbitals in FDCS calculations.
  • The proposed approximation is shown to be a viable method for circumventing orientation-averaging issues in experimental data.
  • The method's effectiveness is demonstrated through calculations for H2 and N2.

Conclusions:

  • The use of orientation-averaged molecular orbitals offers a practical approach to calculating FDCS for electron-impact ionization of large molecules.
  • This approximation facilitates comparison between theoretical predictions and experimental data by simplifying computational demands.
  • The study lays groundwork for more accessible theoretical investigations into electron-molecule interactions.