CALCULATION OF THERMODYNAMIC PROPERTIES OF SMALL LENNARD-JONES CLUSTERS INCORPORATING ANHARMONICITY

CALCULATION OF THERMODYNAMIC PROPERTIES OF SMALL LENNARD-JONES CLUSTERS INCORPORATING ANHARMONICITY

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...

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Bibliographic Details
Main Authors:	Doye, J, Wales, D
Format:	Journal article
Published:	1995

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