Locating transition states using double-ended classical trajectories

A. Matro; Brown University; D.L. Freeman (Department of Chemistry; J.D. Doll (Department of Chemistry; Kingston; Providence; RI); The University of Rhode Island

arxiv: chem-ph/9409002 · v1 · submitted 1994-09-20 · chem-ph · physics.chem-ph

Locating transition states using double-ended classical trajectories

A. Matro , D.L. Freeman (Department of Chemistry , The University of Rhode Island , Kingston , RI) , J.D. Doll (Department of Chemistry , Brown University , Providence This is my paper

classification chem-ph physics.chem-ph

keywords atomtransitionclassicalclusterdouble-endedlocatingmethodstates

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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.

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Locating transition states using double-ended classical trajectories

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