On the structures of van der Waals molecules and solids

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Abstract
The structures of van der Waals molecules are viewed using simple molecular orbital ideas. In most cases studied the observed geometry is the one where the molecular orbital based repulsion of closed shells of electrons is minimized, i.e., the angular geometry is determined by covalent rather than van der Waals forces. In some, but not all, cases there is an attractive contribution to the energy arising via HOMO–LUMO interaction between orbitals located on the inert gas atom and the molecule to which it is coordinated as suggested by Klemperer. The following systems were studied: ArX2 (X2=Cl2, N2, O2, HCl, ClF), (X2)2, (X2=Cl2, N2, O2, CO2), and ArBF3.

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