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Journal of Chemical Physics / Volume 113 / Issue 7 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 113, 2570 (2000); http://dx.doi.org/10.1063/1.1305821 (13 pages)

On the temperature, equipartition, degrees of freedom, and finite size effects: Application to aluminum clusters

J. Jellinek and A. Goldberg

Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439

(Received 17 February 2000; accepted 15 May 2000)

The relationship between statistical ensembles (especially microcanonical ensemble) and dynamics, the equipartition theorem, and the notion of dynamical temperature are reexamined with an emphasis on finite size effects. A (dynamical) equipartition ansatz (postulate) is formulated and the notion of dynamical degrees of freedom is introduced. The utility of the dynamical degrees of freedom as an analysis tool is discussed and illustrated in applications to model aluminum clusters. © 2000 American Institute of Physics.

© 2000 American Institute of Physics

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KEYWORDS and PACS

Keywords

metal clusters, size effect, temperature, thermodynamics, intramolecular mechanics, statistical mechanics, ALUMINIUM, ATOMIC CLUSTERS, SIZE, PHASE TRANSFORMATIONS, SPECIFIC HEAT

PACS

  • 36.40.Sx

    Diffusion and dynamics of clusters

  • 33.15.Hp

    Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)

  • 05.20.-y

    Classical statistical mechanics

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1305821

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    Clusters of Atoms and Molecules, edited by H. Haberland (Springer-Verlag, Heidelberg, 1994), Vols. 1 and 2.

    E. M. Pearson, T. Halicioglu, and W. A. Tiller, Phys. Rev. A 32, 3030 (1985).

    F. Cleri and V. Rosato, Phys. Rev. B 48, 22 (1993).

    M. J. Lopez and J. Jellinek, J. Chem. Phys. 110, 8899 (1999)JCPSA6000110000018008899000001.

    J. Jellinek, T. L. Beck, and R. S. Berry, J. Chem. Phys. 84, 2783 (1986)JCPSA6000084000005002783000001.

    S. Nose, J. Chem. Phys. 81, 511 (1984)JCPSA6000081000001000511000001.


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