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Updated: Aug 15, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Parallel tempering simulations of the 13-center Lennard-Jones dipole-dipole cluster (muD=0-->0.5 a.u.)
1Department of Chemistry and Physics, Arcadia University, Glenside, Pennsylvania 19038, USA.
Abstract:
We investigate the thermodynamic behavior of the thirteen center uniform Lennard-Jones dipole-dipole cluster [(LJDD)(13)] for a wide range of dipole moment strengths. We find a relatively wide range of potential parameters where solid-solid coexistence manifests itself. Using structural characterization methods we determine the shape of the few isomers that contribute to the solid-solid coexistence region. The thermal distributions of the size of the net dipole moment are broad even at the coldest temperatures of the simulation where the (LJDD)(13) cluster is solid.
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