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Detecting reactive islands in a system-bath model of isomerization

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Abstract

In this article, we study the conformational isomerization in a solvent using a system-bath model where the phase space structures relevant for the reaction dynamics are revealed. These phase space structures are an integral part of understanding the reaction mechanism, that is the pathways that reactive trajectories undertake, in the presence of a solvent. Our approach involves detecting the analogs of the reactive islands first discussed in the works by Davis, Marston, De Leon, Berne and coauthors in the system-bath model using Lagrangian descriptors. We first present the structure of the reactive islands for the two degrees of freedom system modelling isomerization in the absence of the bath using direct computation of cylindrical (tube) manifolds and verify the Lagrangian descriptor method for detecting the reactive islands. The hierarchy of the reactive islands as indicated in the recent work by Patra and Keshavamurthy is shown to be related to the temporal features in committor probabilities. Next, we investigate the influence of the solvent on the reactive islands that we previously revealed for the two degrees of freedom system and discuss the use of the Lagrangian descriptor in the high-dimensional phase space of the system-bath model.

Graphical abstract: Detecting reactive islands in a system-bath model of isomerization

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Article information


Submitted
10 Mar 2020
Accepted
14 May 2020
First published
19 May 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Detecting reactive islands in a system-bath model of isomerization

S. Naik and S. Wiggins, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP01362E

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