Theory of Molecular Interactions. II. Molecular Orbital Studies of HF Polymers Using a Minimal Slater-Type Basis

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Abstract
Ab initio minimal bais LCAO SCF molecular orbital calculations have been performed to determine the energies and configurations of small groups of HF molecules. An intermolecular potential which spans the complete range of possible relative orientations for the dimer is presented. The predicted equilibrium form of the dimer is found, together with estimates of the intermolecular force constants. For polymers (HF) n , from n=3 to n=6 , cyclic structures are found to be most stable. The hydrogen bondenergies in these polymers deviate considerably from additivity.