Molecular mode-coupling theory applied to a liquid of diatomic molecules

A. Winkler, A. Latz, R. Schilling, and C. Theis
Phys. Rev. E 62, 8004 – Published 1 December 2000
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Abstract

We study the molecular mode-coupling theory for a liquid of diatomic molecules. The equations for the critical tensorial nonergodicity parameters Fllm(q) and the critical amplitudes of the β relaxation Hllm(q) are solved up to a cutoff lco=2 without any further approximations. Here l,m are indices of spherical harmonics. Contrary to previous studies, where additional approximations were applied, we find in agreement with simulations that all molecular degrees of freedom vitrify at a single temperature Tc. The theoretical results for the nonergodicity parameters and the critical amplitudes are compared with those from simulations. The qualitative agreement is good for all molecular degrees of freedom. To study the influence of the cutoff on the nonergodicity parameter, we also calculate the nonergodicity parameters for an upper cutoff lco=4. In addition, we also propose a method for the calculation of the critical nonergodicity parameter from the liquid side of transition.

  • Received 17 July 2000

DOI:https://doi.org/10.1103/PhysRevE.62.8004

©2000 American Physical Society

Authors & Affiliations

A. Winkler1, A. Latz1,*, R. Schilling, and C. Theis2

  • 1Institut für Physik, Johannes Gutenberg-Universität, Staudinger Weg 7, D-55099 Mainz, Germany
  • 2Fakultät für Physik, Albert-Ludwigs-Universität, Hermann-Herder-Straße 3, D-79104 Freiburg, Germany

  • *Author to whom correspondence should be addressed.

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Vol. 62, Iss. 6 — December 2000

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