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Solving Vibronic Dynamics in Electron Continuum.

Martina Ćosićová1, Jan Dvořák1, Martin Čížek1

  • 1Faculty of Mathematics and Physics, Institute of Theoretical Physics, Charles University, V Holešovičkách 2, 180 00 Prague, Czech Republic.

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This summary is machine-generated.

We developed a new computational model to study electron-molecule collisions, comparing iterative solvers for resonance dynamics. This approach enhances understanding of vibrational excitation in molecules like CO2.

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Area of Science:

  • Theoretical Chemistry
  • Computational Physics
  • Quantum Dynamics

Background:

  • Conical intersections are crucial for understanding molecular dynamics and chemical reactions.
  • Resonance dynamics in electron-molecule collisions govern energy transfer and molecular excitation.
  • Accurate modeling of these processes requires efficient computational methods.

Purpose of the Study:

  • To present a general two-dimensional model for conical intersections involving metastable states.
  • To design and compare iterative solvers for resonance dynamics in low-energy electron-molecule collisions.
  • To test the applicability of these methods on larger, more complex molecular systems.

Main Methods:

  • Developed a two-dimensional model of conical intersection with direct and indirect vibronic coupling.
  • Employed and compared two Krylov-subspace iterative methods with various preconditioning schemes.
  • Applied one method to a model of CO2 vibrational excitation involving Renner-Teller doublets and virtual states.

Main Results:

  • The proposed model effectively simulates resonance dynamics in electron-molecule scattering.
  • Krylov-subspace methods demonstrate efficiency and scalability for these complex calculations.
  • Successful application to a multi-degree-of-freedom model of CO2 excitation validates the approach.

Conclusions:

  • The developed computational framework provides a robust tool for studying electron-molecule collisions.
  • Iterative solvers, particularly Krylov-subspace methods, are well-suited for resonance dynamics.
  • The study paves the way for more accurate simulations of molecular excitation processes.