49 research outputs found

    Locating transition states using double-ended classical trajectories

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    In this paper we present a method for locating transition states and higher-order saddles on potential energy surfaces using double-ended classical trajectories. We then apply this method to 7- and 8-atom Lennard-Jones clusters, finding one previously unreported transition state for the 7-atom cluster and two for the 8-atom cluster.Comment: Journal of Chemical Physics, 13 page
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