INCOMPLETE HYDROGEN BONDING AND THE STRUCTURE OF LIQUID WATER

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1972

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Ohio State University

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A normal coordinate analysis based on a model having features of the ``mixture’’ and ``continuum’’ models is used to study the frequency distribution due to vibrational motions of water molecule in the liquid state. The vibrational spectra are obtained from distribution functions of normal frequencies by taking the height of the band at each frequency as proportional to the number of oscillators having that frequency. The Lippincott-Schroeder potential function is used to represent the hydrogen bond properties. X-ray diffraction studies of Narten et al. are used to obtain the equilibrium 0--0 distances as a function of temperature. The results, smoothed over $75 cm^{-1}$ intervals which corresponds to the interruption broadening width expected for systems with relaxation times of the order of $10^{-12}$ sec. give frequencies which agree with the experimental findings of Walrafen on the high frequency shoulders of the OH and OD stretching bands, within 20--30 $cm^{-1}$. The temperature dependence of these bands is calculated over the range $4^{\circ} C$ to $200^{\circ} C$. These calculations seem to indicate the need for a model which is a blend of the mixture and the continuum models: the breadth of the bands cannot be accounted for by the broken-hydrogen bonds alone while the presence of the bands at 2650 and $3628 cm^{-1}$ is not readily explained by the continuum models alone.

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Author Institution: Department of Physics, Kansas State University

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