Title: The vibrational spectrum of the water dimer: Some model based predictions
Abstract:We report an analysis of the vibrational spectrum of the water dimer, including Fermi resonance and the adiabatic coupling between intra- and intermolecular modes. Three recently proposed pair potenti...We report an analysis of the vibrational spectrum of the water dimer, including Fermi resonance and the adiabatic coupling between intra- and intermolecular modes. Three recently proposed pair potentials for water, each of which includes a representation of the intra- and intermolecular force fields, are tested by comparing the predicted and observed infrared spectra. Our results show that dynamical effects in the vibrational spectrum are underestimated by these potentials. Despite the considerable uncertainty in the experimental data it is clear that currently available water–water potentials are too inaccurate to be trusted except for predictions of the qualitative properties of the vibrational spectrum.Read More
Publication Year: 1986
Publication Date: 1986-03-15
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 24
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