Monte Carlo simulations of small water clusters: Microcanonical vs canonical ensemble

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Abstract

The meaning of the microcanonical and canonical ensembles is discussed in connection with the study of physical properties of small systems. Parallel tempering Monte Carlo is then applied to study the (H2O)8 clusters. The results show that the ensembles give similar average structural properties, but the canonical energy fluctuations are much larger than their microcanonical counterpart. These larger fluctuations are analyzed in terms of the thermal bath implicitly present in the canonical simulations.

Original languageEnglish
Pages (from-to)291-297
Number of pages7
JournalChemical Physics Letters
Volume361
Issue number3-4
DOIs
Publication statusPublished - 30 Jul 2002
Externally publishedYes

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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