Modeling the inelastic electron tunneling spectra of molecular wire junctions

A method to predict inelastic electron tunneling (IET) spectra is proposed. Standard quantum chemical techniques are adapted to compute the Green's function derivatives with respect to the normal vibrational coordinates, used to calculate the intensities of the IET peak for each vibration. The agreement between the computed spectra and the experimental measurements presented by Kushmerick [Nano Lett. 4, 639 (2004)] is very good, and helps in understanding the electron-vibration coupling in these systems.