By Ilya Prigogine, Stuart A. Rice
This sequence of volumes represents examine relative to advances in chemical physics. Edited through Nobel Prize winner Ilya Prigogine, quantity one hundred fifteen is a different topical stand-alone two-volume paintings in a sequence.
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Extra info for Advances in Chemical Physics, Vol. 115
Once the cluster has reached a low-energy configuration, presumably by rapid descent of a funnel from the liquid, subsequent relaxation toward the global minimum may be considerably slower. There is little energetic bias at the bottom of the PES to guide the system toward the global minimum and the barriers for interconversion of the lowenergy minima can be relatively large. Therefore, it is not surprising that the time required to find the global minimum using the basin-hopping global optimization algorithm shows a maximum at LJ31 .
Disconnectivity graphs that only include the minimum at the bottom of each MSB can be produced by excluding all the minima directly connected to a lower-energy minimum. In the resulting ENERGY LANDSCAPES: FROM CLUSTERS TO BIOMOLECULES 45 graphs, branches are joined by a node at the energy of the lowest transition state on the divide between the MSB’s. For the clusters we consider here, the number of MSB’s is small enough for all of them to be represented on the graph. 9. For LJI3 there is only one MSB, reflecting the ideal funnel character and the remarkable degree of connectivity.
These effects are both general-the number of stationary points on the PES increases exponentially with size-and specific-the clusters we have chosen illustrate a number of interesting features. The six clusters we analyse in detail are LJ13, LJ19, LJ31, LJ38, LJ55, and LJ7j. The complete Mackay icosahedra at LJI3 and LJj5 are particularly stable compared to other sizes, and their PES’s have a large energy gap between the two lowest-energy minima ( 2 . 646 for LJ13 and LJ55, respectively). We therefore expect their behavior to be governed by a single deep funnel.
Advances in Chemical Physics, Vol. 115 by Ilya Prigogine, Stuart A. Rice