Augmented Transition Path Theory for Sequences of Events

TL;DR

This paper extends transition path theory to analyze sequences of events in reactions, enabling a statistical understanding of complex reaction pathways beyond simple A-to-B transitions.

Contribution

It introduces a generalized framework for transition path theory that accounts for specified sequences of events in reaction trajectories.

Findings

Successfully applied to example reactions with sequential events

Provides a new statistical tool for complex reaction analysis

Enhances understanding of multi-step reaction mechanisms

Abstract

Transition path theory provides a statistical description of the dynamics of a reaction in terms of local spatial quantities. In its original formulation, it is limited to reactions that consist of trajectories flowing from a reactant set A to a product set B. We extend the basic concepts and principles of transition path theory to reactions in which trajectories exhibit a specified sequence of events and illustrate the utility of this generalization on examples.