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Measurement and Analysis of Atomic Hydrogen and Diatomic Molecular AlO, C2, CN, and TiO Spectra Following Laser-induced Optical Breakdown
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Time-dependent ab initio molecular-orbital decomposition for high-harmonic generation spectroscopy.

Marco Marchetta1, Chiara Morassut1,2, Julien Toulouse2,3

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The Journal of Chemical Physics
|November 27, 2024
PubMed
Summary
This summary is machine-generated.

We developed a new computational method to analyze molecular high-harmonic generation (HHG) signals by breaking them down into individual molecular orbital contributions, offering insights into electron dynamics.

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Area of Science:

  • Quantum Chemistry
  • Attosecond Science
  • Molecular Spectroscopy

Background:

  • High-harmonic generation (HHG) is a crucial process for generating ultrashort light pulses.
  • Understanding molecular orbital contributions to HHG is key to controlling light-matter interactions.
  • Existing methods often lack the resolution to fully disentangle individual molecular orbital impacts.

Purpose of the Study:

  • To introduce a real-time, time-dependent ab initio method for decomposing HHG signals into molecular orbital (MO) contributions.
  • To investigate the strong-field electron dynamics and HHG spectra of aligned CO2 and H2O molecules.
  • To analyze the influence of molecular orbital ionization energies and laser coupling on HHG spectra.

Main Methods:

  • Employed a configuration-interaction-singles (CI-S) ansatz within a time-dependent ab initio framework.
  • Propagated the time-dependent Schrödinger equation using complex energies to model ionization.
  • Utilized tailored Gaussian basis sets for accurate representation of high-energy and continuum states.

Main Results:

  • Successfully decomposed the HHG signal into individual MO contributions for CO2 and H2O.
  • Demonstrated that MO contributions depend on ionization potential and laser coupling symmetry.
  • Observed that different MOs characterize distinct regions of the HHG spectrum, revealing modulation of electron dynamics.
  • Validated CO2 results against literature data and provided novel analysis for H2O MO contributions.

Conclusions:

  • The proposed orbital decomposition method provides a powerful tool for analyzing complex HHG spectra.
  • Orbital contributions offer significant insights into the underlying strong-field electron dynamics.
  • This approach enables a deeper understanding of molecular response to intense laser fields and guides future experimental control.