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The Journal of Chemical Physics

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Gas phase rovibrational analysis of the high frequency intermolecular hydrogen bonded bending overtone 2ν0 60=1132.4783(2) cm 1] in HCN‐‐‐HF and its corresponding perdeuterated fundamental ν1 60=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.


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