Spectroscopic and transport properties of water: Model calculations and the interpretation of experimental results

Computer simulation by the method of molecular dynamics has been used to study the dynamical properties of liquid water at several state points. The interactions between molecules were represented by the potential energy function of Matsuoka, Clementi and Yoshimine. The main effort has been directed at extracting from the simulations results of significance for the interpretation of measurements of spectroscopic and transport properties of real water, including isotope effects. Results are reported for the self diffusion coefficient, N.M.R. relaxation times, infrared and Raman spectra, and functions relevant to coherent and incoherent inelastic neutron scattering and to dielectric relaxation. A basis is provided for the explanation of a number of experimental observations.