Dynamical instabilities and structural changes in molecules

B. Barboy, George C Schatz, Mark A Ratner, R. B. Gerber

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Structural instabilities in molecular clusters have been observed in several recent classical simulations. They arise from changes in the dynamical interactions among the vibrational modes as energy increases and are entirely unrelated to vibrationally-induced instabilities of Jahn-Teller type. We show that the self-consistent field (SCF) approximation for vibrations provides a simple predictive model for such instabilities, in which the onset of instability is shown to arise from changes in the effective (mean) potential acting on each mode, as the total energy changes. Exact classical dynamics was used to test the SCF prediction for a simple two-mode model, with the result that the instability onset is correctly predicted by the SCF approximation. We comment on the relevance of these mean potentials for characterizing related phase transitions in clusters.

Original languageEnglish
Pages (from-to)353-368
Number of pages16
JournalMolecular Physics
Volume50
Issue number2
DOIs
Publication statusPublished - Oct 10 1983

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Phase Transition
Vibration
Molecules
self consistent fields
molecules
molecular clusters
approximation
vibration mode
Phase transitions
vibration
energy
predictions
simulation
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Molecular Biology
  • Biophysics

Cite this

Dynamical instabilities and structural changes in molecules. / Barboy, B.; Schatz, George C; Ratner, Mark A; Gerber, R. B.

In: Molecular Physics, Vol. 50, No. 2, 10.10.1983, p. 353-368.

Research output: Contribution to journalArticle

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