Structural and spectral features of (H2O...HF)n complexes where n=1-3

The molecular structure and properties of (H 2 O...HF) n , n equals 1 - 3, complexes were studied. Structural parameters were found from HF/6-31G* ab initio geometry optimization. Vibrational frequencies were calculated from Newton-Raphson/3-21G ab initio optimization routine of second derivatives of the potential. Analysis of spectral features of complexes such as vibrational band shift has been done.