Finding saddle points for clusters

Publisher Website
Google Scholar
Abstract
The Cerjan–Miller eigenvector-following method is highly successful in finding saddle points for a variety of clusters whose potential energy surfaces are well described using simple analytical pair potentials. Examples are given for argon clusters, including Ar33 and Ar55, potassium chloride clusters and clusters of ions held in an ‘‘ion trap.’’ The method reveals a number of important patterns and opens the way to a more detailed understanding of the relation between energetics, reactivity, and potential energy surfaces for these and other systems.