Classical dynamics of laser-driven D₃⁺.

Area of Science:

• Quantum mechanics
• Molecular dynamics
• Laser-matter interactions

Background:

• Understanding molecular behavior under intense laser fields is crucial for controlling chemical reactions.
• Previous models often simplified electron-nuclear correlation or dimensionality.

Purpose of the Study:

• To introduce a 3D classical model for simulating the triatomic D₃⁺ molecule under intense, few-cycle laser pulses.
• To investigate laser-induced correlated electron and nuclear motion.
• To analyze ionization and dissociation channels and kinetic energy release (KER).

Main Methods:

• Development of a classical model for D₃⁺ dynamics.
• Simulation of electron and deuteron motion in 3D.
• Averaging over multiple trajectories to calculate yields and KER.
• Comparison of model results with experimental KER spectra.

Main Results:

• The model successfully describes laser-induced correlated electron-nuclear motion.
• Calculated relative yields of ionization and dissociation channels show good agreement with experiments.
• A novel pathway involving electron recombination into Rydberg states was identified, yielding specific fragment ions.

Conclusions:

• The classical model provides a valuable tool for studying laser-driven molecular dynamics in D₃⁺.
• The findings offer insights into dissociation mechanisms and fragment energy distributions.
• The model's ability to reproduce experimental KER spectra validates its predictive power.