Global Optimization of Morse Clusters by Potential Energy Transformations

Global Optimization of Morse Clusters by Potential Energy Transformations

The global optimization of Morse clusters by potential energy transformations

University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom San Diego Supercomputer Center, University of California, San Diego, USA Dipartimento di Informatica, Università di Torino, Corso Svizzera 185, I-10149 Torino, Italy Dipartimento di Sistemi e Informatica, Università di Firenze, Via di S.Marta, 3, I-50139 Firenze 185, Italy [email protected] • [email protected] • locate...

A New Modification of Morse Potential Energy Function

Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (includ...

Structural relaxation in Morse clusters: Energy landscapes

We perform a comprehensive survey of the potential energy landscapes of 13-atom Morse clusters, and describe how they can be characterized and visualized. Our aim is to detail how the global features of the funnel-like surface change with the range of the potential, and to relate these changes to the dynamics of structural relaxation. We find that the landscape becomes rougher and less steep as...

Global optimization and the energy landscapes of Dzugutov clusters.

The global minima of clusters bound by a Dzugutov potential form non-compact polytetrahedral clusters mainly composed of interpenetrating and face-sharing 13-atom icosahedra. As the size increases, these icosahedral units first form linear arrays, then two-dimensional rings, then three-dimensional networks. Characterization of the energy landscapes of these clusters shows that they are particul...