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.
@article{arxiv.cond-mat/0604640,
title = {Identifying reactive trajectories using a moving transition state},
author = {Thomas Bartsch and T. Uzer and Jeremy M. Moix and Rigoberto Hernandez},
journal= {arXiv preprint arXiv:cond-mat/0604640},
year = {2009}
}