TY - JOUR
T1 - Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes
AU - Mackeprang, Kasper
AU - Vogt, Emil
AU - Lisy, James M.
AU - Kjærgaard, Henrik G.
PY - 2018
Y1 - 2018
N2 -
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.
AB -
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.
KW - Frequency redshift
KW - Hydrogen fluoride complexes
KW - Intensity enhancement
KW - Local mode
KW - Perturbation theory
KW - Vibrational spectroscopy
U2 - 10.1016/j.cplett.2017.12.019
DO - 10.1016/j.cplett.2017.12.019
M3 - Journal article
AN - SCOPUS:85039173355
SN - 0009-2614
VL - 692
SP - 291
EP - 297
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -