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

DOI10.1007/S10910-008-9395-2MaRDI QIDQ839347zbMATH OpenOpenAlexFDO

Authors Bijoy K. Dey, Paul W. Ayers

Publication date 2 September 2009

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-008-9395-2

zbMATH Keywords

potential energy surfaceray methodreaction pathfast marching algorithmleast-actionleast-potentialleast-time

Mathematics Subject Classification ID

Hamilton-Jacobi equations in mechanics (70H20) Classical flows, reactions, etc. in chemistry (92E20)

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Cites work

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• A fast marching level set method for monotonically advancing fronts.
• A fast sweeping method for Eikonal equations
• Computing geodesic paths on manifolds
• Fast Marching Methods
• Fast Sweeping Methods for Static Hamilton--Jacobi Equations
• Fast methods for the Eikonal and related Hamilton– Jacobi equations on unstructured meshes
• Level set methods and dynamic implicit surfaces
• On the Structure of Half-Groups
• User’s guide to viscosity solutions of second order partial differential equations

Cited in

(3)

• Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method
• Fast marching method for calculating reactive trajectories for chemical reactions
• On the unimolecular elimination of gas-phase iodine monobromide following excitation in the visible wavelength region

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