Self-crystallizing molecular models. V. Molecular charge density contours

Molecular models with magnetic multipoles, which are used for simulating crystal structures, should resemble the actual molecules not only with respect to multipoles but also in shape. To obtain better knowledge of molecular shapes, charge-density contours have been calculated and illustrated for H2, N2, F2, CO2, C2H2, CH4, CF4, BF3 and C2H4. The orthorhombic, low-temperature structure of solid acetylene established by Koski & Sándor [Acta Cryst. (1975), B31, 350-353], has been discussed on the basis of the molecular shape and the mechanism of phase transition from the cubic phase.

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