Abstract
Methods which can be used for determining the van der Waals diameter constant in interatomic interaction potentials by using known structures of molecular crystals are discussed. It is shown that the usual lattice energy minimization procedure is invalid due to the presence of molecular strain energy. A method based on the equilibration of nearest-neighbour interactions and the internal pressure is developed. Calculations using all available methods have been made for the three crystalline phases of selenium and results are given.
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