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

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

M3 - Journal article

AN - SCOPUS:85039173355

SN - 0009-2614

VL - 692

SP - 291

EP - 297

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -