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

By Ilya Prigogine, Stuart A. Rice

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

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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.

Fundamentally different The disconnectivity graph for LJ31(Fig. 1 . 7 ~is from those considered above. The energetic bias toward the global minimum is smaller. In fact, there are a number of minima with energies close to that of the global minimum that are separated from it by fairly large energy barriers. This situation is partly the result of competition between two distinct types of overlayer. In the first type, the anti-Mackay overlayer, atoms are added to the faces and vertices of the underlying 13-atom ENERGY LANDSCAPES: FROM CLUSTERS TO BIOMOLECULES 43 icosahedron (giving rise, for example, to the double icosahedron, 19A).

4. The Mackay icosahedra consist of 20 face-centered-cubic (fcc) tetrahedra sharing a common point and have six five-fold axes of symmetry. Icosahedra are lowest in energy because they have a larger number of nearest-neighbor contacts than other ordered structures (due to their spherical shape and the predominance of { 11l} faces) and because the strain can be accommodated without too large an energetic penalty in this size range. This preference for icosahedral structure is in agreement with electron diffraction experiments on rare gas clusters [201], mass spectral abundances [202-2051, and x-ray absorption spectroscopy [206].

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