Calculated OH-stretching and HOH-bending vibrational transitions in the water dimer

Abstract

We have calculated the fundamental and overtone OH-stretching and HOH-bending vibrational spectrum of the water dimer up to 20 000 cm⁻¹. The calculated frequencies and intensities of the transitions up to 8000 cm⁻¹ agree well with previously recorded matrix isolation spectra. We compare our calculated spectrum of the water dimer to the observed water monomer spectrum, and suggest regions in which spectral features due to the water dimer are most likely to be observed in the laboratory and our atmosphere.