AB-INITIO INFRARED-SPECTRUM OF LIQUID WATER

An ab initio calculation of the infrared spectrum of liquid water has been performed using Car-Parrinello molecular dynamics and evaluating the electronic polarization by means of the Berry phase formulation. T he major features of the spectrum are in good agreement with experimen ts and are shown to arise from specific vibrational motions of the wat er molecules. The effect of quantum corrections to the spectrum is dis cussed. (C) 1997 Elsevier Science B.V.