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
COinS
Terms of Use
All rights reserved under copyright.
Publisher Statement
© 1994 American Institute of Physics.