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

Shreya Sinha; Peter Saalfrank

doi:10.1039/d5cp03781f

January 1, 2026Physical Chemistry Chemical PhysicsOpen Access

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

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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

Implication

Non-equilibrium molecular dynamics reveals unique vibrational behavior in CO/NaCl(100) after laser excitation.

Abstract

CO/NaCl(100) at monolayer coverage is a weakly bound adsorbate system for which unusual phenomena after infrared laser excitation of adsorbate vibrations have been observed. Among them are very long vibrational...

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Cite This Study

Sinha et al. (2026) studied this question.

synapsesocial.com/papers/6988292d0fc35cd7a88494ab https://doi.org/10.1039/d5cp03781f

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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