Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes

Abstract

Vibrational transition frequencies and oscillator strengths of the FH-stretching transitions in the FH⋯CO, FH⋯FH, FH⋯CO2 and FH⋯N2 complexes were calculated with different vibrational models. The calculated vibrational frequencies were found to agree well with experimental values. The experimental oscillator strengths of the FH-stretches in the FH monomer and FH dimer were also predicted well by the different vibrational models. However, with our best theoretical methods there is still a factor of 2–4 between the experimental and calculated oscillator strengths for the FH-stretches in the FH⋯CO, FH⋯CO2 and FH⋯N2 complexes.