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We analize two anisotropic atom-atom models used to describe the crystallinealpha,beta and gamma phases of S8 crystals, the most stable compound ofelemental sulfur in solid phases, at ambient pressure and T<=400 K. Thecalculations are performed via a series of classical molecular dynamics (MD)simulations, with flexible molecular models and using a constantpressure-constant temperature algorithm for the numerical simulations. Allintramolecular modes that mix with lattice modes, and are therefore relevant onthe onset of structural phase transitions, are taken into account. Comparisonswith experimental data and previous results obtained with an isotropicatom-atom molecular model are also performed.Comment: Major changes, new simulations and figures added, revtex4, to appear  in J. Chem. Phy

Toward an anisotropic atom–atom model for the crystalline phases of the molecular S8 compound