STUDY OF LENNARD-JONES CLUSTERS: EFFECTS OF ANHARMONICITIES FAR FROM SADDLE POINTS

L. Y. CHEN, N. J. M. HORING
2008 International Journal of High Speed Electronics and Systems  
We study the transition pathways of a Lennard-Jones cluster of seven particles in three dimensions. Low lying saddle points of the LJ cluster, which can be reached directly from a minimum without passing through another minimum, are identified without any presumption of their characteristics, nor of the product states they lead to. The probabilities are computed for paths going from a given minimum to the surrounding saddle points. These probabilities are directly related to prefactors in the
more » ... prefactors in the rate formula. This determination of the rate prefactors includes all anharmonicities, near or far from saddle points, which are pertinent in the very sophisticated energy landscape of LJ clusters and in many other complex systems.
doi:10.1142/s0129156408005199 fatcat:6ynflhpubndgfpg6tp56laib4e