Rotation-Vibration Coupling in Liquid Water Investigated by Molecular Dynamics Simulation

Abstract

Abstract The standard rotation-vibration decoupling approximation for liquid water is tested using a method based on the split of the molecular dipole fluctuation correlation function into pure rotational, pure vibrational and crossed terms. Our results corroborate the total decoupling between vibrational and rotational motions in liquid water at ambient conditions and provide a tool able to test the reliability of this approximation for molecular liquids at different states.