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...
| Hoofdauteurs: | , |
|---|---|
| Formaat: | Journal article |
| Gepubliceerd in: |
1995
|