Plane wave packet formulation of atom-plus-diatom quantum reactive scattering

Area of Science:

• Quantum mechanics
• Chemical physics
• Theoretical chemistry

Background:

• Previous studies interpreted reactive scattering experiments using a plane wave packet (PWP) formulation.
• This formulation was previously applied to spherical-particle scattering.

Purpose of the Study:

• To derive and explain the PWP formulation for atom-plus-diatom reactive scattering.
• To generalize PWP to various scattering scenarios including atom-rigid-rotor and A+BC rearrangement scattering.
• To demonstrate the PWP approach's application in numerical computations, using the H+D2 reaction as an example.

Main Methods:

• Derivation of the PWP formulation for atom-plus-diatom reactive scattering.
• Generalization of PWP to space-fixed and body-fixed frames for atom-rigid-rotor scattering.
• Application of PWP to A+BC rearrangement scattering.
• Initiating scattering with a localized plane wave packet and detecting products by projecting onto probe packets.
• Calculating state-to-state scattering amplitudes and differential cross sections.

Main Results:

• The PWP formulation is derived for atom-plus-diatom reactive scattering.
• The method is generalized to various scattering configurations.
• The time evolution of the wave packet provides visualization of product scattering.
• Projection onto probe packets yields state-to-state scattering amplitudes and differential cross sections.
• The approach is illustrated with the H+D2 reaction.

Conclusions:

• The PWP formulation provides a clear visualization of reactive scattering dynamics.
• It offers a method to obtain state-to-state scattering information from time-dependent calculations.
• The study details the implementation and application of PWP for complex reactive systems.