HX · MX3 molecules: heterodimer vapour ph ase complexes (M = B, Al; X = F, Cl) with halogen bridges An ab initio molecular orbital study

The equilibrium structures of HX · MX₃ vapour phase complexes are examined at the Hartree-Fock level using the DZP basis set. The complexes are found to be weak electron pair donor-acceptor adducts with long and weak intermolecular halogen bridges and with the hydrogens interacting with one of the halogen atoms of MX₃ in a cyclic arrangement. The energies of complex formation are calculated with and without correction for the basis set superposition error.