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Interatomic Coulombic electron capture beyond the virtual photon approximation.

Jan Šenk1,2, Vincent Graves3, Jimena D Gorfinkiel3

  • 1Sorbonne Université, CNRS, Laboratoire de Chimie Physique Matière et Rayonnement, UMR 7614, F-75005 Paris, France.

The Journal of Chemical Physics
|November 5, 2024
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Summary
This summary is machine-generated.

This study introduces a new analytical model for interatomic Coulombic electron capture (ICEC) cross sections. The model accurately predicts ICEC processes when species sizes are comparable to their separation, improving upon existing formulas.

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Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry

Background:

  • Interatomic Coulombic electron capture (ICEC) is a process where an electron is captured by one species, with energy transferred to a neighbor.
  • Existing analytical formulas for ICEC cross sections are accurate only when the interacting species are far apart.

Purpose of the Study:

  • To develop an analytical model for predicting ICEC cross sections applicable to situations where species size is comparable to inter-species distance.
  • To improve the accuracy of ICEC cross section predictions beyond the asymptotic approximation.

Main Methods:

  • Development of a novel analytical model for ICEC cross sections.
  • Validation of the model using ab initio R-matrix calculations for various atomic and molecular systems.

Main Results:

  • The new analytical model significantly enhances the accuracy of ICEC cross section predictions.
  • The model reduces the error of the asymptotic formula by an average of two orders of magnitude.
  • The model utilizes readily available parameters: energies and photoionization cross sections of the involved species.

Conclusions:

  • The developed analytical model provides a more accurate and broadly applicable method for calculating ICEC cross sections.
  • This work bridges the gap in ICEC modeling for systems where species are not asymptotically separated.
  • The model's reliance on intrinsic species properties simplifies its application in diverse research areas.