Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions |
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Authors: | Bijoy K Dey Stuart Bothwell Paul W Ayers |
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Institution: | 1.Department of Chemistry,McMaster University,Hamilton,Canada;2.Institut für Theoretische Physik,Freie Universit?t Berlin,Berlin,Germany |
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Abstract: | We present a method for computing classical Newtonian trajectories that minimize the path length or transit time from reactant
to product. Our approach is based on a generalization of the fast-marching method, which allows us to construct the solution
of the Hamilton-Jacobi equation for the action that optimizes the desired quantity. The resulting “reactive paths” can be
interpreted as reaction coordinates but, unlike more conventional choices, they contain dynamical information about the chemical
system of interest. |
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Keywords: | fast-marching method Hamilton-Jacobi equation principle of least action reaction path |
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