dorsal/arxiv
View SchemaSymmetry in Order-Disorder Changes of Molecular Clusters
| Authors | Ana Proykova, Dessislava Nikolova, R. Stephen Berry |
|---|---|
| Categories | |
| ArXiv ID | physics/9911049 |
| URL | https://arxiv.org/abs/physics/9911049 |
Abstract
The dynamic orientational order-disorder transition of clusters consisting of octahedral molecules is formulated in terms of symmetry-adapted rotator functions. The transition from a higher-temperature body-centered-cubic, orientationally disordered phase to a lower-temperature, monoclinic, orientationally-ordered phase is a two-step process. The higher-temperature transition has two local minima in the free energy, like a finite-system counterpart of a first-order transition. Simulations show the lower-temperature transition is continuous. The analytic theory predicts a temperature of 27K for this transition, for a 59-molecule cluster of tellurium hexafluoride in a good agreement with the ~30K result of canonical Monte Carlo calculations.
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"date_created": "2026-03-02T18:01:25.441000Z",
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"abstract": "The dynamic orientational order-disorder transition of clusters consisting of\noctahedral molecules is formulated in terms of symmetry-adapted rotator\nfunctions.\n The transition from a higher-temperature body-centered-cubic, orientationally\ndisordered phase to a lower-temperature, monoclinic, orientationally-ordered\nphase is a two-step process. The higher-temperature transition has two local\nminima in the free energy, like a finite-system counterpart of a first-order\ntransition. Simulations show the lower-temperature transition is continuous.\nThe analytic theory predicts a temperature of 27K for this transition, for a\n59-molecule cluster of tellurium hexafluoride in a good agreement with the ~30K\nresult of canonical Monte Carlo calculations.",
"arxiv_id": "physics/9911049",
"authors": [
"Ana Proykova",
"Dessislava Nikolova",
"R. Stephen Berry"
],
"categories": [
"physics.atm-clus",
"physics.comp-ph"
],
"title": "Symmetry in Order-Disorder Changes of Molecular Clusters",
"url": "https://arxiv.org/abs/physics/9911049"
},
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