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Penning ionization widths by Fano-algebraic diagrammatic construction method.

Renjie Yun1, Edvardas Narevicius2, Vitali Averbukh1

  • 1Department of Physics, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.

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We developed a new theory for Penning ionization widths using Fano theory and computational methods. This approach reveals power-law dependencies for He*-H2 interactions, offering insights into energy transfer mechanisms.

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Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Penning ionization is a key process in atomic and molecular collisions.
  • Understanding ionization widths is crucial for predicting reaction dynamics.
  • Existing methods may not fully capture complex interactions at larger distances.

Purpose of the Study:

  • To develop an ab initio theory and computational method for calculating Penning ionization widths.
  • To extend the Fano-algebraic diagrammatic construction (ADC) scheme to triplet excited states.
  • To analyze the asymptotic behavior of Penning ionization widths for He*-H2 systems.

Main Methods:

  • Utilizing Fano theory of resonances.
  • Employing the algebraic diagrammatic construction (ADC) scheme for many-electron systems.
  • Applying the Stieltjes imaging procedure.
  • Extending the Fano-ADC scheme to triplet excited states.

Main Results:

  • Calculated Penning ionization widths for He*-H2 states as a function of internuclear distance (R).
  • Derived R^-12 and R^-8 power laws for singlet and triplet excited states, respectively, at large separations.
  • Identified the dominance of electron transfer mechanisms at shorter distances and the suppression by energy transfer at larger distances.
  • Estimated that energy transfer regimes are unlikely at near-zero temperatures but may be relevant in doped helium droplets.

Conclusions:

  • The developed ab initio method accurately describes Penning ionization widths.
  • Asymptotic power laws provide a theoretical framework for understanding long-range interactions.
  • Energy transfer mechanisms play a significant role, particularly in specific environments like doped helium droplets.