AUTOCORRELATION FUNCTIONS OF TRANSLATIONAL AND ROTATIONAL VELOCITIES IN MOLECULAR DYNAMIC MODELS OF WATER AND THEIR SPECTRA

Autocorrelation functions of the velocity of the center of mass of water molecules, translational velocity of hydrogen atoms in these molecules, and rotational velocity of the entire molecule are calculated by molecular dynamics. The spectra of these functions are obtained. The effect of temperature...

Ausführliche Beschreibung