DOI: 10.1063/1.1305821. On the temperature, equipartition, degrees of freedom, and finite size effects: Application to aluminum clusters

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

10.1063/1.1305821

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Jellinek, J., & Goldberg, A. (2000). On the temperature, equipartition, degrees of freedom, and finite size effects: Application to aluminum clusters. The Journal of Chemical Physics, 113(7), 2570â2582.

Authors 2

J. Jellinek (first)
A. Goldberg (additional)

References 27 Referenced 83

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10.1126/science.271.5251.925 / Science (1996)
{'key': '2024020520405525200_r6'}
10.1007/s002570050488 / Z. Phys. B: Condens. Matter (1997)
10.1038/30415 / Nature (London) (1998)
{'key': '2024020520405525200_r9'}
{'key': '2024020520405525200_r10'}
10.1103/PhysRevA.32.3030 / Phys. Rev. A (1985)
10.1103/PhysRevLett.62.241 / Phys. Rev. Lett. (1989)
10.1016/0009-2614(90)87063-W / Chem. Phys. Lett. (1990)
10.1007/BF01426932 / Z. Phys. D: At., Mol. Clusters (1989)
10.1007/s100530050170 / Eur. Phys. J. D (1998)
{'key': '2024020520405525200_r14'}
10.1103/PhysRevB.48.22 / Phys. Rev. B (1993)
10.1063/1.478809 / J. Chem. Phys. (1999)
10.1016/0009-2614(96)00636-7 / Chem. Phys. Lett. (1996)
10.1002/(SICI)1097-461X(1997)62:2<185::AID-QUA7>3.0.CO;2-S / Int. J. Quantum Chem. (1997)
10.1016/S0009-2614(97)88024-4 / Chem. Phys. Lett. (1997)
{'key': '2024020520405525200_r19a'}
{'key': '2024020520405525200_r19b'}
10.1107/S0365110X6200239X / Acta Crystallogr. (1962)
10.1063/1.450303 / J. Chem. Phys. (1986)
10.1063/1.447334 / J. Chem. Phys. (1984)
10.1021/j100322a027 / J. Phys. Chem. (1988)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 4:26 p.m.)
Indexed	11 months, 2 weeks ago (Sept. 16, 2024, 6:32 a.m.)
Issued	25 years ago (Aug. 15, 2000)
Published	25 years ago (Aug. 15, 2000)
Published Print	25 years ago (Aug. 15, 2000)

Funders 0

None

BibTeX

@article{Jellinek_2000, title={On the temperature, equipartition, degrees of freedom, and finite size effects: Application to aluminum clusters}, volume={113}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1305821}, DOI={10.1063/1.1305821}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jellinek, J. and Goldberg, A.}, year={2000}, month=aug, pages={2570–2582} }

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