ABINITIO VIBRATIONAL-SPECTRUM OF THE H-BONDED TRIMERS (HCN)2HF AND HCN(HF)2

Ab initio SCF calculations of harmonic vibrational frequencies and I.R. and Raman intensities of the normal modes are reported for the H-bonded trimers: HCN…(HF)2, (HF)2…HCN, HF… HCN… HF, HCN… HF… HCN, HCN… HCN… HF and HF… HCN… HCN. Calculations with basis set of different levels, STO/4-31G and D95, are presented. Rotational constants and one-electron properties are given and the assignments of the I.R. spectra discussed. © 1990 Taylor & Francis Ltd.