Center for Relativistic Laser Science

Summary:

Vibrational energy relaxation can prove the time evolution of the environment near vibrational excitation. Especially, in HOD in D2O system, OH stretching vibrations are localized on their bonds whereas vibrations of water are localized over the molecules, which can show more clear information of water H-bonding structure.

We used equilibrium and non-equilibrium QM/MM MD simulation to study vibrational energy relaxation of OH stretch mode in D2O solvent. And we also show system’s H-bonding dynamics by using spectral density of kinetic energy (KESD)

One eye-catching figure: