Abstract
We report the results of an analysis of the OH-stretching region of the vibrational spectrum of liquid water. The random network model is realized by time-averaged molecular dynamics configurations of ST-2 water. The hydrogen bond network is defined using a geometric definition of bonded pairs of molecules. Force constants are calculated using empirically derived formulas relating the shifts of the intramolecular frequency and anharmonic potential energy coefficients with a hydrogen bond strength parameter. The strength parameter is related to the separation in a molecular pair, hence, it has a distribution of values defined by the molecular configuration in the model liquid. Fermi resonance between the OH stretching mode and the bending overtone is shown to be an important second-order effect in the spectral band shape. The calculated spectra compare well with experimental results and support the contention that the spectral features are dominated by intermolecular interactions.
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