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Area of Science:

  • Quantum Chemistry
  • Molecular Dynamics
  • Theoretical Physics

Background:

  • Understanding nonadiabatic electronic processes in molecules is crucial for interpreting photoionization experiments.
  • Existing methods may not fully capture the real-time dynamics of electron reorganization during ionization.

Purpose of the Study:

  • To develop a theoretical method for real-time dynamics of nonadiabatic electronic configuration reorganization in molecules.
  • To enable probing of intramolecular electron dynamics via photoionization and identify physical origins of signals.
  • To provide a framework within time-dependent quantum chemistry for analyzing ionization processes.

Main Methods:

  • Formulation and implementation of a computational scheme for nonadiabatic electron dynamics during molecular ionization.
  • Propagation of total nonadiabatic electron wavepackets in time using complex natural orbitals.
  • Evaluation of electron flux leading to ionization based on complex natural orbitals.
  • Application to Auger decay processes, including an example of H2O+.

Main Results:

  • Demonstration of a novel computational scheme for simulating nonadiabatic electron dynamics and ionization.
  • Analysis of electron dynamics during Auger decay, highlighting the role of nuclear momentum couplings.
  • Successful application to a specific case of Auger decay in H2O+.

Conclusions:

  • The developed theoretical method accurately models real-time nonadiabatic electron dynamics in molecular ionization.
  • Complex natural orbitals provide a powerful tool for analyzing electron flux and dynamics during ionization.
  • The method offers insights into the physical origins of photoionization signals and the influence of nuclear dynamics.