Quantum equations for vibrational dynamics on metal surfaces

Details Quantum equations for vibrational dynamics on metal surfaces Quantum equations for vibrational dynamics on metal surfaces

2006-07-05

arxiv.org/abs/cond-mat/0607144v1

J. Chem. Phys., 125, 034711 (2006)

Physics

Condensed Matter

Materials Science

16 pages, no figures. Accepted for publication, The Journal of Chemical Physics. http://jcp.aip.org

Scientific paper

10.1063/1.2218843

A first-principles treatment of the vibrational dynamics of molecular chemisorbates on metal surfaces is presented. It is shown that the mean field quantum evolution of the vibrational position operator is determined by a quantum Langevin equation with an electronic friction. In the mean field limit, the quantum noise and friction are related by the quantum fluctuation-dissipation theorem. The classical limit of this model is shown to agree with previously proposed models. A criterion is presented to describe the validity of the weak-coupling approximation and equations of motion for the dynamics in the presence of strong nonadiabatic coupling to electron-hole pairs are presented.

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