Symmetry in Order-Disorder Changes of Molecular Clusters

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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.
15 pages, RevTeX

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Atomic and Molecular Clusters, Computational Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/88002

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/9911049
 http://arxiv.org/abs/physics/9911049

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arXiv