Reconciling semiclassical and Bohmian mechanics: IV. Multisurface dynamics

Area of Science:

• Quantum mechanics
• Chemical physics
• Computational chemistry

Background:

• Previous work introduced bipolar counter-propagating wave decomposition (Psi = Psi+ + Psi-) for 1D Schrödinger stationary states.
• This decomposition yields classical-like quantum trajectories, even for complex wavefunctions.

Purpose of the Study:

• To generalize the bipolar wave decomposition method for multisurface scattering problems.
• To apply the generalized method to benchmark scattering problems.
• To establish a connection between intersurface transitions and the bipolar wave components.

Main Methods:

• Generalization of the bipolar counter-propagating wave decomposition technique.
• Application of the method to multisurface scattering scenarios.
• Analysis of benchmark problems to validate the approach.

Main Results:

• The bipolar wave decomposition method is successfully extended to multisurface scattering.
• The method demonstrates well-behaved quantum trajectories in complex scattering systems.
• A direct link is found between intersurface transitions and (+ <--> -) transitions in the wave components.

Conclusions:

• The generalized bipolar wave decomposition offers a robust framework for studying quantum scattering.
• This approach provides insights into the dynamics of intersurface transitions.
• The method is suitable for systems with complex or oscillatory wavefunctions.