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Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system

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Abstract

This article presents a ray-based fast marching approach for solving the static Hamilton-Jacobi equation. The approach is very general and can be used for both orthogonal and non-orthogonal coordinate system. The method is unconditionally stable, algorithmatically simple and highly accurate. As an application, we use the method to compute different types of reaction path. Specifically, we consider the path for which the change in action or time is less than that of all other conceivable paths connecting two states. Such reaction paths are efficiently evaluated by back-tracing on the least-action or least-time surfaces. The method is illustrated by applying it to the collinear reactions, F + H2 →HF + H and HF + H→H + FH.

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Authors and Affiliations

  1. Department of Chemistry, McMaster University, 1280 Main St. West, Hamilton, ON, Canada

    Bijoy K. Dey & Paul W. Ayers

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  1. Bijoy K. Dey
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  2. Paul W. Ayers
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Correspondence to Bijoy K. Dey.

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Dey, B.K., Ayers, P.W. Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system. J Math Chem 45, 981–1003 (2009). https://doi.org/10.1007/s10910-008-9395-2

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  • DOI: https://doi.org/10.1007/s10910-008-9395-2

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