Document Type
Article
Publication Date
1988
Publication Title
The Journal of Chemical Physics
First Page
2775
Last Page
2780
DOI
http://dx.doi.org/10.1063/1.455030
Abstract
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.
Rights
This article was archived with permission from AIP Publishing, all rights reserved. Document also available from The Journal of Chemical Physics.
Recommended Citation
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.
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