Coolvib is a computational tool developed by Prof. Reinhard J. Maurer and Dr. Mikhail Askerka for calculating the vibrational lifetime of molecules adsorbed on metal surfaces.
Overview
When molecules adsorb on metal surfaces, their vibrations can lose energy by exciting electron-hole pairs in the metal. Coolvib calculates these vibrational lifetimes using first-order time-dependent perturbation theory, providing crucial insights into energy dissipation processes at surfaces.
Scientific Background
Vibrational cooling is a key process in surface chemistry:
- Energy Dissipation: Molecules transfer vibrational energy to substrate electrons
- Reaction Dynamics: Cooling rates affect reaction pathways and rates
- Non-Adiabatic Effects: Electronic excitations couple to nuclear motion
- Surface Spectroscopy: Lifetimes observable in experimental measurements
Method
Coolvib uses first-order time-dependent perturbation theory to calculate:
- Vibrational energy transfer rates
- Mode-specific lifetimes
- Electronic friction coefficients
- Temperature-dependent damping
Applications
The code is particularly useful for:
- Understanding vibrational spectroscopy of adsorbates
- Predicting energy dissipation in surface reactions
- Modeling hot electron dynamics
- Interpreting pump-probe experiments
Key Features
- First-principles based calculations
- Mode-specific vibrational lifetimes
- Temperature dependence
- Integration with DFT codes
- Efficient computational methods