Dispersion contribution to the binding energy of a molecular crystal

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Abstract
A formulation is given for computing the dispersion part of the binding energy of a molecular crystal taking the size of the molecules into account. This is done by folding the green function with a form factor representing the polarization density distribution induced on a molecule by the electric field. A model calculation for hcp and fcc crystals using a gaussian form factor reveals a structure dependence of the binding energy, giving a lower value for the fcc crystal. It is suggested that this structure dependence, unobtainable in a point molecule model, arises out of the many-body interactions which are automatically included through the form factor that takes into consideration the finite size of the molecules.

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