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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| 格式: | Journal article |
| 出版: |
1995
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