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Identifying Reaction Pathways via Asymptotic Trajectories

Abstract

Perturbation theories have proven to be useful for identifying the geometric structure of reactions, but are often limited to regions close to the zeroth order reference. Numerical analysis may also breakdown with increasing dimensionality. In this paper, we revisit the concepts of the reactivity map and the reactivity bands to address these limitations. We introduce a reformulated metric, called the asymptotic trajectory indicator, and an efficient algorithm to obtain reactivity boundaries. We demonstrate that this method has sufficient accuracy to reproduce phase space structures such as turnstiles for a 1D model of the isomerization of ketene in an external field. The asymptotic trajectory indicator can be applied to higher dimensional systems coupled to Langevin baths as we demonstrate for a 3D model of the isomerization of ketene.

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Supplementary files

Article information


Submitted
06 Dec 2019
Accepted
19 Mar 2020
First published
25 Mar 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Identifying Reaction Pathways via Asymptotic Trajectories

Y. Nagahata, F. Borondo, R. M. Benito and R. Hernandez, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/C9CP06610A

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