Étude Theorique Des Liaisons Intermoléculaires Par “Transfert De Charge” V. Les Complexes NH3…Cl2, H2O…Cl2 et HF…Cl2

An ab initio study of the intermolecular complexes NH3…Cl2, H2O…Cl2 and HF…Cl2 has been carried out with a split valence basis set 4–31G using the computer program GAUSSIAN‐70. One finds that the geometry of the complexes may be related to the position of the minimum of the electrostatic potential of the “donor” and that the polarization of the chlorine molecules is important toward the charge transfer.