Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond 
the Independent-Atom Approximation

Rittmeyer, Simon P.; Meyer, Jörg; Juaristi, J. Iñaki; Reuter, Karsten

doi:/10.1103/PhysRevLett.115.046102

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Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation

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Citation

Rittmeyer, S. P., Meyer, J., Juaristi, J. I., & Reuter, K. (2015). Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters, 115(4): 046102. doi:/10.1103/PhysRevLett.115.046102.

Cite as: https://hdl.handle.net/21.11116/0000-000A-BC43-7

Abstract

We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for intramolecular contributions and overcomes the systematic underestimation of the nonadiabatic losses obtained within the prevalent independent-atom approximation. The quantitative agreement obtained with theoretical and experimental benchmark data suggests the LDFA-AIM scheme as an efficient and reliable approach to account for electronic dissipation in ab initio molecular dynamics simulations of surface chemical reactions.