SYSTEMATIC STUDY OF THE SPECTROSCOPIC PROPERTIES OF ISOTOPICALLY SUBSTITUTED WATER BY MD SIMULATIONS

The hindered translational motions, the librations around the principa l axes, and the intramolecular vibrations have been calculated from mo lecular dynamics simulations of water by Fourier transformations of th e corresponding velocity autocorrelation functions for ail possible hy drogen-isotope-substituted molecules at room temperature. The flexible BJH model for water has been employed in the simulations. The frequen cies for the hypothetical liquids HDO, HTO, and DTO as well as the str etching vibrations of T2O are predicted.