The Journal of Chemical Physics
Gas phase rovibrational analysis of the high frequency intermolecular hydrogen bonded bending overtone 2ν0 6 [ν0=1132.4783(2) cm− 1] in HCN‐‐‐HF and its corresponding perdeuterated fundamental ν1 6 [ν0=409.1660(2) cm− 1] are reported. Evaluated rovibrational parameters provide the basis for quantitative modeling of the molecular dynamics associated with this vibration. A quantum mechanical calculation permits determination of the quadratic and quartic force constants K 6 6=537(17) and K 6 6 6 6=4.98(12) cm− 1 which in turn are used to estimate the pertinent cubic band stretching interaction constants K 4 6 6=−149.3(50) cm− 1 and account for the unexpected behavior in the rotational constantB 1 6. Second order expansion of the vibrational term energies, give X 4 6=−21.61(2), X 6 7=−7.694(1), X 6 6=−14.84(90), g 6 6=−31.04(90) cm− 1, neglecting corrections for Fermi resonance. The common isotopic species equilibrium rotational constantB e is evaluated to be 3681.1(11) MHz.
Wofford, B. A.; Jackson, M. W.; Lieb, Shannon; and Bevan, J. W., "The Spectroscopy and Molecular Dynamics of the High Frequency ν1 6 Intermolecular Vibrations in HCN‐‐‐HF and DCN‐‐‐DF" The Journal of Chemical Physics / (1988): 2775-2780.
Available at https://digitalcommons.butler.edu/facsch_papers/773