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.
Original language | English (US) |
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Article number | 094115 |
Journal | Journal of Chemical Physics |
Volume | 157 |
Issue number | 9 |
DOIs | |
State | Published - Sep 7 2022 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry