Identifying reaction pathways in phase space via asymptotic trajectories

Area of Science:

• Chemical dynamics
• Theoretical chemistry
• Reaction mechanism

Background:

• Traditional methods like perturbation theory can be complex for determining chemical reaction phase space geometry.
• Understanding reaction pathways is crucial for predicting chemical behavior.

Purpose of the Study:

• To present an alternative to perturbation theory for mapping chemical reaction phase space geometry.
• To introduce a new metric, the asymptotic trajectory indicator, and an efficient algorithm for identifying reactivity boundaries.

Main Methods:

• Revisiting reactivity maps and bands concepts.
• Developing and applying the asymptotic trajectory indicator metric.
• Utilizing a 1D model for ketene isomerization in an external field.
• Extending the method to a 3D model of ketene isomerization coupled to Langevin baths.

Main Results:

• The asymptotic trajectory indicator provides an efficient way to obtain reactivity boundaries.
• The method accurately reproduces phase space structures like turnstiles.
• Demonstrated applicability to both low (1D) and high (3D) dimensional systems.

Conclusions:

• The asymptotic trajectory indicator offers a viable and accurate alternative for analyzing chemical reaction phase space geometry.
• This approach is suitable for complex, high-dimensional systems, including those interacting with external environments.