Vibrational Energy Transfer of Excited CO Molecules on NaCl(100): A Non-Equilibrium Ab Initio Molecular Dynamics Study

Key Points

• The research aims to investigate the vibrational energy transfer of CO on NaCl(100) after infrared excitation.
• Conducted ab initio molecular dynamics simulations
• Examined CO/NaCl(100) at monolayer coverage
• Analyzed non-equilibrium effects post infrared laser excitation
• Observed unusual long vibrational lifetimes in excited CO molecules
• Identified weak binding characteristics of the adsorbate system
• Revealed unique vibrational phenomena distinct from equilibrium behavior