Theoretical Calculation of the Spatial Distribution of Molecules in Crystals

The fundamental energetic and geometric framework of the interpretation and prediction of molecular packing is discussed on the basis of results published between 1960 and 1977. The atom–atom potential method is described, and the methods of selecting the parameters of these potentials are examined. An extended tabulation of theoretically determined molecular packing arrangements is presented, listing the form of the chosen potential function, the structure parameters which are treated as adjustable in the minimisation of the energy, and other aspects of the method of calculation. 271 references.