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By Ilya Prigogine, Stuart A. Rice

ISBN-10: 0471393312

ISBN-13: 9780471393313

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

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Only LJI3 is small enough for an exhaustive search of all minima and transition states to be possible. For the other clusters, the searches were terminated once we were confident that we had obtained an accurate representation of the low-energy regions of the PES. 7. For N = 13 it is possible to include all the minima that we have found in the disconnectivity graph, which therefore provides a practically complete global picture of the PES. The graph has the form expected for an almost ideal funnel: there is a single stem, representing the superbasin of the global minimum, with branches sprouting directly from it at each level indicating the progressive exclusion of minima as the energy decreases.

B. Sampling the Surface A number of similar approaches have been developed for systematically exploring a PES by hopping between potential wells [98,122,130,131], and these are easily adapted to produce a flexible algorithm. In our scheme, we commence at a known minimum and proceed as follows. 1. Search for a transition state along the Hessian eigenvector with the smallest nonzero eigenvalue. 2. A. 3. There are various possible outcomes from Step 2: (a) In most cases, one of the connected minima is the minimum from which the transition state search was initiated.

WALES ET AL. 8. The lowest-barrier path between the global minimum and the second lowestenergy minimum for (a) LJ38 and (b) LJ75. The pathways pass over (a) 13 and (b) 65 transition states. C. Coarse-Graining the PES As the size of the cluster increases, our disconnectivity graphs focus on an increasingly small proportion of the whole PES to avoid being swamped by the rapidly increasing number of minima. However, it would be desirable to retain a more global picture of the PES. To do so, the disconnectivity graphs would need to be based not on the barriers between minima, but between larger topographical units.

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Advances in Chemical Physics, Vol. 115 by Ilya Prigogine, Stuart A. Rice

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