SIMULATION OF THE INTERMOLECULAR VIBRATIONAL-SPECTRA OF LIQUID WATER AND WATER CLUSTERS

We report simulated Raman and infrared spectra of liquid water and water clusters in the frequency range 0-1000 cm-1. The librational peak in the Raman spectrum of the liquid, which has a strong dependence on the anisotropy of the assumed gas-phase polarizability tensor, allows us to choose between various models for that tensor. Most of the spectroscopically probed dynamics of the liquid are present in the small clusters, with N as low as 5. The librational peaks in the pentamer spectra are shown to redshift with increasing temperature.