Accurate computation of the normal and reverse complexes between water and hydrogen fluoride

Abstract The structure and stability of the normal (H 2 O…HF) and reverse (HF…HO-H) hydrogen-bonded complexes between H 2 O and HF were examined computing the potential energy surface of the interaction using the Hartree-Fock and MP2 methods and extended basis sets of up to near-Hartree-Fock quality. Our computations show that there is no minimum-energy structure in the region of the reverse complex, although a plateau is located in that region. The H 2 O…HF complex has a minimum-energy structure of C s symmetry whose computed properties (geometry, inversion barrier and binding energy) are in good agreement with the available experimental data.