Grid-Based Ehrenfest Model To Study Electron-Nuclear Processes.

Area of Science:

• Quantum chemistry
• Molecular dynamics
• Computational physics

Background:

• The two-dimensional electron-nuclear Schrödinger equation with soft-core Coulomb potentials is crucial for modeling diatomic molecules.
• Current models are computationally intensive, limiting scalability to complex systems.

Purpose of the Study:

• To introduce and validate the Ehrenfest approach for nuclear motion in molecular dynamics.
• To provide a computationally tractable method for studying systems with bound and continuum states.

Main Methods:

• Solving electronic motion via quantum propagation on a grid.
• Treating nuclear motion using the Ehrenfest semiclassical approach.
• Applying the model to a one-dimensional hydrogen molecular ion (H2+).

Main Results:

• Demonstrated remarkable agreement between quantum and semiclassical dynamics for H2+.
• Validated the Ehrenfest approach's accuracy in predicting molecular behavior.
• Showcased the model's effectiveness across various scenarios.

Conclusions:

• The Ehrenfest approach provides an accurate and efficient alternative for molecular dynamics simulations.
• This method is readily extendable to systems with multiple nuclear degrees of freedom.
• The study validates the quantum-classical treatment for understanding molecular processes.