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Identifying reactive trajectories using a moving transition state

Thomas Bartsch·T. Uzer·Jeremy M. Moix·Rigoberto Hernandez
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Abstract

A time-dependent no-recrossing dividing surface is shown to lead to a new criterion for identifying reactive trajectories well before they are evolved to infinite time. Numerical dynamics simulations of a dissipative anharmonic two-dimensional system confirm the efficiency of this approach. The results are compared to the standard fixed transition state dividing surface that is well-known to suffer from recrossings and therefore requires trajectories to be evolved over a long time interval before they can reliably be classified as reactive or non-reactive. The moving dividing surface can be used to identify reactive trajectories in harmonic or moderately anharmonic systems with considerably lower numerical effort or even without any simulation at all.

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Thomas Bartsch, T. Uzer, Jeremy M. Moix, Rigoberto Hernandez. 2006-04-27. Identifying reactive trajectories using a moving transition state. https://doi.org/10.1063/1.2206587

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