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

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Vibrational transition frequencies and oscillator strengths of the FH-stretching transitions in the FH⋯CO, FH⋯FH, FH⋯CO 2 and FH⋯N 2 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⋯CO 2 and FH⋯N 2 complexes.

OriginalsprogEngelsk
TidsskriftChemical Physics Letters
Vol/bind692
Sider (fra-til)291-297
Antal sider7
ISSN0009-2614
DOI
StatusUdgivet - 2018

ID: 220845329