Ab initio computation of the force field and vibrational frequencies of the H 2O·HF hydrogen bonded complex

Abstract

The equilibrium geometry and the general valence force field of the H 20·HF complex have been determined by ab initio SCF computations. The complex is computed to have a C 2v equilibrium geometry with the distance F·O close to the experimental value. Computations with limited basis sets of orbitals give very large values of hydrogen bond energies and vibrational frequencies. A computation with an extended basis set gives rotational constants and a hydrogen bond energy in good agreement with the experimental values.