Simulation of vibrational dephasing in liquid water using the semiclassical Liouville method

►Semiclassical Liouville method applied to quantum vibrational dephasing. ► Vibrational dephasing of OH oscillator of HOD/D2O is treated. ► Method is applicable at room temperature. ► Novel state-dependent interaction potential is presented. ► Results in good agreement with other simulations experiments.