Locating transition states using double-ended classical trajectories
chem-ph
2009-10-22 v1 Chemical Physics
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.
Cite
@article{arxiv.chem-ph/9409002,
title = {Locating transition states using double-ended classical trajectories},
author = {A. Matro and D. L. Freeman and J. D. Doll},
journal= {arXiv preprint arXiv:chem-ph/9409002},
year = {2009}
}
Comments
Journal of Chemical Physics, 13 pages