By Ilya Prigogine, Stuart A. Rice

ISBN-10: 0471393312

ISBN-13: 9780471393313

This sequence of volumes represents study relative to advances in chemical physics. Edited through Nobel Prize winner Ilya Prigogine, quantity one hundred fifteen is a distinct topical stand-alone two-volume paintings in a sequence.

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For all the other clusters it is not computationally feasible to obtain a nearly complete set of minima. Moreover, if we attempt to represent all the minima of our samples on a disconnectivity graph, the density of lines simply becomes too great. Instead, we only represent those branches that lead to a specified number of the lowest-energy minima, both for clarity and because our samples of minima and transition states are likely to be most complete for the low-energy regions of the PES. Minima that are not represented can still contribute to the appearance of the graph if they mediate low barrier paths between minima that are included.

D. To obtain more accurate thermodynamic properties from the superposition method there are a number of more technical issues that must be addressed. Firstly, the sum in Eq. 25) is over all the minima. For small enough systems this range is not a problem because (virtually) all the minima can be catalogued. The size limit at which it becomes unfeasible to catalogue all the minima depends on the system of interest; for example, the current limit for Lennard-Jones clusters lies not far beyond N = 13.

7. In (a) all the minima are represented. In the other parts only the branches leading to the (b) 250, (c) 200, (d) 150, (e) 900, and (f) 250 lowest-energy minima are shown. The numbers adjacent to the nodes indicate the number of minima that the nodes represent. 6 are labeled by the letters that indicate their energetic rank. Energy is in units of E. 7. (Continued) are within two rearrangements of the global minimum and none is further than three steps away. Relaxation to the global minimum is therefore relatively easy for this cluster, although there is some hindrance from the fairly large barriers (1-2~)that exist for escaping from some of the minima into the superbasin of the global minimum.

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