COMPUTER-SIMULATION OF MOLECULAR MOTIONS IN LIQUIDS - INFRARED-SPECTRA OF WATER AND HEAVY-WATER

The infrared spectra of liquid water and heavy water are calculated fr om molecular dynamics simulations using different spectroscopic proper ties. A flexible simple point charged (SPC) molecular model is assumed . The near, mid and far infrared spectra calculated from simulations a re compared with experimental data. Special attention is paid to the r elationship between the frequency bands of spectra and the nature of t he microscopic motions. The usefulness of molecular dynamics simulatio n for interpreting the spectroscopic measurements is discussed.