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Locating transition states using double-ended classical trajectories

A. Matro·D. L. Freeman·J. D. Doll
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Abstract

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.

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A. Matro, D. L. Freeman, J. D. Doll. 1994-09-20. Locating transition states using double-ended classical trajectories. https://doi.org/10.1063/1.467863

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