By Ilya Prigogine, Stuart A. Rice
This sequence of volumes represents study relative to advances in chemical physics. Edited via Nobel Prize winner Ilya Prigogine, quantity one hundred fifteen is a unique topical stand-alone two-volume paintings in a chain.
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Additional info for Advances in Chemical Physics, Vol. 115
10. Thermodynamic properties of LJ5s in the canonical ensemble. (a) The heat capacity, C,. (c) The probability of the cluster being in the Mackay icosahedron, with one or two defects, and "liquid-like'' regions of configuration space. (d) G,(E,), the number of minima with energy less than E,. All these properties were calculated using the anharmonic form of the superposition method from a sample of 1153 minima generated from a microcanonical MD simulation. In (b) the results are compared with simulation data obtained by Lynden-Bell and Wales (data points)  with the zero of free energy chosen for clarity.
Evolution of the PES with Size In this section we present disconnectivity graphs for a selection of LJ clusters to illustrate the effects of size on the PES . 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 .
The lines are fits to the form k = A exp(-E,/kBT). The units of the rate constant are ( ~ / m o * ) ' /(b) * . E,(T) for escape from the two funnels, as labeled.
Advances in Chemical Physics, Vol. 115 by Ilya Prigogine, Stuart A. Rice