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)
Abstract
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.
The full article can be obtained from JCP online.
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