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

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 fo...

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Publication status:
Published

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Publisher copy:
10.1063/1.468785

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
102
Issue:
24
Pages:
9659-9672
Publication date:
1995-06-22
DOI:
ISSN:
0021-9606
URN:
uuid:dbdb8ad2-e6d1-4dbf-8fa2-219bbea2dc41
Source identifiers:
44873
Local pid:
pubs:44873

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