Calculation of Thermodynamic Properties of small Lennard-Jones Clusters incorporating Anharmonicity

Jonathan P. K. Doye and David J. Wales

J. Chem. Phys. 102, 9659-9672 (1995)


A method for calculating thermodynamic properties of clusters from knowledge of a sample of minima on the potential energy surface using a harmonic superposition approximation is extended to incorporate anharmonicity using Morse correction terms to the density of states. Anharmonicity parameters are found for different regions of the potential energy surface by fitting to simulation results using the short-time averaged temperature as an order parameter. The resulting analytical expression for the density of states can be used to calculate many thermodynamic properties in a variety of ensembles, which accurately reproduce simulation results. This method is illustrated for 13-atom and 55-atom Lennard-Jones clusters.

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