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Digitale Medien

Towards elucidating the interplay of structure and dynamics in clusters: Small KCl clusters as models (1992)

Rose, John P. ; Berry, R. Stephen

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 96 (1992), S. 517-538

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Details

ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: An investigation of melting, freezing, and coexistence phenomena in binary clusters is presented with the salt clusters (KCl)4 and (KCl)5 as specific examples. The results of molecular dynamics simulations are combined with analyses of the potential surfaces, notably the energies and geometries at the minima and saddle points. On the basis of this knowledge, the molecular dynamics results are interpreted in terms of melting, freezing, and phase coexistence, and the ways a nonrigid system may explore its potential surface. A comparison is made of isomerization rates derived from molecular dynamics and Rice–Ramsberger–Kassel–Marcus (RRKM) theory.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.462489

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