Abstract
A calculation in the atom-atom approximation has been performed to determine the optimal packing of crystalline benzene, depending on the hydrostatic pressure. It has been found that at pressures P > 2.2 kbar, orthorhombic benzene I is metastable relative to monoclinic benzene II. At P = 26 kbar, the minimum in enthalpy of the orthorhombic phase degenerates, and the structure is rearranged into a neighboring minimum that corresponds to a hypothetical monoclinic modification different from benzene II. This conversion passes through a stage of formation of a transitional structure corresponding to a saddle point on the potential surface and having special symmetry properties in comparison with the symmetries of the initial and final states. The hypothetical monoclinic phase is metastable with respect to benzene I and/or benzene II over the entire interval of pressures that was investigated. The calculated volume compressibility is in satisfactory agreement with experimental data.
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