Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A generalized scheme for characterizing orientational correlations in
  condensed phases of high symmetry molecules: SF$_6$ and C$_{60}$   The orientational correlation scheme introduced earlier for tetrahedral
molecules is extended for being able to classify orientational correlations
between pairs of high symmetry molecules. While in the original algorithm a
given orientation of a pair of tetrahedral molecules is characterized
unambiguously by the number of ligand atoms that can be found between two
planes that contain each centre and perpendicular to the centre-centre
connecting line, in the generalized algorithm, the planes are replaced by
cones, whose apex angles are set according to the symmetry of each molecule. To
demonstrate the applicability of the method, the octahedral-shaped SF$_6$
molecule is studied in a wide range of phases (gaseous, supercritical fluid,
liquid and plastic crystalline) using classical molecular dynamics. By
analyzing the orientational correlations, a close-contact region in the first
coordination shell and a medium-range order behaviour are identified in the
non-crystalline phases. While the former is invariant to changes of the
density, the latter showed longer-ranged correlations as density is raised. In
the plastic crystalline state, fluorine atoms are oriented along the lattice
directions with higher probability. To test the method for icosahedral
symmetries, the crystalline structures of room temperature C$_{60}$ is
generated by three sets of potentials that produce different local
arrangements. The novel analysis provided quantitative result on preferred
arrangements.

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The categories of this paper are: math
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The categories of this paper are: eess
14
The categories of this paper are: math-ph
30
The categories of this paper are: q-alg
29
The categories of this paper are: funct-an
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The categories of this paper are: econ
32
The categories of this paper are: atom-ph
25
The categories of this paper are: patt-sol
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The categories of this paper are: gr-qc
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The categories of this paper are: solv-int
35
The categories of this paper are: mtrl-th
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The categories of this paper are: astro-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: chem-ph
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The categories of this paper are: adap-org
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The categories of this paper are: cmp-lg