mainmenu
- About Center
- Members
- Research
- Publications
- Facilities
- Super-depth Optical Imaging Lab
- Ultrafast Infrared Spectroscopy Lab
- Ultrafast IR-Visible Spectroscopy Lab
- Instrument and Chemistry Lab
- Molecular Imaging Lab
- Multidimensional Infrared Spectroscopy Lab
- Sample Preparation Lab
- Optical Frequency Comb Spectroscopy Lab
- Single Molecule Imaging Lab
- Spectroscopic Imaging Lab
- Theory and Computation
- Open Access Facility
- Collaborative Research Equipment
- Quantum Spectroscopy Lab
- Equipment Inventory
- Board
Posters and Short Descriptions
Spectral analysis of kinetic energies in non-equilibrium system by spectral density of kinetic energy (KESD) approach : HOD in D2O
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:
Tel : +82-2-3290-4747
Copyright(c) 2014 Center for Molecular Spectroscopy and Dynamics. All Rights Reserved.