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Strong Laser Field-Driven Coupled Electron-Nuclear Dynamics: Quantum vs Classical Description.

Gaurav Pandey1, Sandip Ghosh1, Ashwani K Tiwari1

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We studied how intense laser pulses affect hydrogen molecular ions (H₂⁺), comparing quantum and classical methods to understand electron behavior and predict outcomes like ionization and dissociation.

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Area of Science:

  • * Quantum dynamics and molecular physics.
  • * Computational chemistry and laser-matter interactions.

Background:

  • * Understanding the behavior of simple molecular ions like H₂⁺ under intense laser fields is crucial for fundamental physics.
  • * Previous studies have explored electron dynamics, but direct comparisons between quantum and classical methods under identical conditions are limited.

Purpose of the Study:

  • * To investigate the coupled electron-nuclear dynamics of H₂⁺ ions exposed to intense ultrashort laser pulses.
  • * To compare the predictive power of quantum and classical dynamical methods for ionization and dissociation.
  • * To elucidate the mechanisms behind electron localization and the influence of laser pulse parameters like carrier-envelope phase (CEP).

Main Methods:

  • * Simulating H₂⁺ dynamics using both quantum and classical methods with identical initial conditions.
  • * Employing intense few-cycle laser pulses (4.5 fs, 750 nm, 4 × 10¹⁴ W/cm²) to probe molecular response.
  • * Analyzing wave packet evolution, dissociation, and ionization pathways, including Franck-Condon averaging for experimental relevance.

Main Results:

  • * Demonstrated a competition between ionization and dissociation channels, with distinct quantum and classical dynamics.
  • * Elucidated electron localization phenomena by tracking wave packet evolution.
  • * Showed that carrier-envelope phase (CEP) influences electron localization and dissociation/ionization probabilities, with variations based on initial vibrational states.

Conclusions:

  • * Both quantum and classical methods offer insights into H₂⁺ dynamics, but quantum mechanics is necessary for a complete description.
  • * Electron localization is controllable via CEP, offering potential for targeted molecular control.
  • * Initial vibrational states significantly impact the final outcomes, highlighting the importance of considering these factors in experiments.