Locating Transition States Using Double-Ended Classical Trajectories

Authors

A. Matro, University of Rhode Island
David L. Freeman, University of Rhode IslandFollow
Jimmie D. Doll

Document Type

Article

Date of Original Version

1994

Department

Chemistry

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.

Citation/Publisher Attribution

Matro, A., Freeman, D. L., & Doll, J. D. (1994). Locating transition states using double-ended classical trajectories. Journal of Chemical Physics, 101(12), 10458-10463. doi: 10.1063/1.467863

Available at: http://dx.doi.org/10.1063/1.467863

Publisher Statement

© 1994 American Institute of Physics.