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Structure, Dynamics, and Thermodynamics of Clusters: Tales from Topographic Potential Surfaces

D. Wales
Journal / Anthology

Year: 1996
Volume: 271
Page range: 925-929

Theoretical studies of atomic and molecular clusters often seek to explain structure, dynamics, and thermodynamics in terms of the underlying potential energy surface and the form of the interparticle interaction. One specific example from each of these categories is considered here; the overall approach can be summarized as global analysis of potential surfaces. Changes in the most favorable cluster morphology can be qualitatively understood as a function of the range of the interparticle forces. Thermodynamic properties can be calculated from a representative sample of local minima on the potential energy surface. However, prediction of dynamics requires not only knowledge of minima but also transition states and reaction pathways.

*Science > Chemistry