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To describe vibrationally mediated configuration changes of adsorbates onsurfaces we have developed a new theory to calculate both reaction rates andpathways. The method uses the T-matrix to describe excitations of vibrationalstates by the electrons of the substrate, adsorbate and tunneling electronsfrom a scanning tunneling probe. In addition to reaction rates, the theory alsoprovides the reaction pathways by going beyond the harmonic approximation andusing the full potential energy surface of the adsorbate which contains localminima corresponding to the adsorbates different configurations. To describethe theory, we reproduce the experimental results in [T. Kumagai \textit{etal.}, Phys. Rev. B \textbf{79}, 035423 (2009)], where the hydrogen/deuteriumatom of an adsorbed hydroxyl (OH/OD) exhibits back and forth flipping betweentwo equivalent configurations on a Cu(110) surface at $T = 6$ K. We estimatethe potential energy surface and the reaction barrier, $\sim$160 meV, from DFTcalculations. The calculated flipping processes arise from i) at low bias,tunneling of the hydrogen through the barrier, ii) intermediate bias, tunnelingelectrons excite the vibrations increasing the reaction rate although over thebarrier processes are rare, and iii) higher bias, overtone excitations increasethe reaction rate further.

Theory of vibrationally assisted tunneling for hydroxyl monomer flipping on Cu(110)