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Electronic and Vibrational Close-Coupling Method for Resonant Electron-Molecule Scattering.

Liam H Scarlett1, Igor Bray1, Dmitry V Fursa1

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Area of Science:

  • Atomic, Molecular, and Optical Physics
  • Computational Chemistry
  • Quantum Mechanics

Background:

  • Electron-molecule scattering is crucial for understanding chemical reactions and material properties.
  • Accurate theoretical methods are needed to model complex interactions, especially when electronic and nuclear motions are coupled.
  • The adiabatic-nuclei approximation often fails in regions of strong coupling, necessitating advanced techniques.

Purpose of the Study:

  • To develop and apply a novel vibrational-electronic convergent close-coupling method for electron-molecule scattering.
  • To investigate electron scattering on molecular hydrogen, considering coupling among the first 11 electronic states.
  • To accurately model resonant scattering phenomena and provide reliable cross sections.

Main Methods:

  • Development of a vibrational-electronic convergent close-coupling method.
  • Ab-initio calculation of coupled electronic and vibrational motions.
  • Application to electron scattering on molecular hydrogen (H2).

Main Results:

  • Identified distinct resonances in H2 scattering between 10 and 14 eV, linked to temporary H2- ion formation.
  • Observed resonances for various transitions, including vibrational excitation of the ground state (X 1Σg+), dissociation (b 3Σu+), and electronic excitation (B 1Σu+).
  • Successfully treated both resonant and nonresonant scattering within a single computational framework.

Conclusions:

  • The developed method accurately describes electron-molecule scattering, even in regions where the adiabatic-nuclei approximation is inadequate.
  • This approach provides self-consistent cross sections for complex scattering scenarios.
  • The findings offer a more precise understanding of electron interactions with molecular hydrogen.