Abstract
A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopyof molecular junctions based on scattering theory is presented. Within a harmonicapproximation, the proposed method allows us to calculate the electron–vibration couplingstrength analytically, which makes it applicable to many different systems. The calculatedinelastic electron transport spectra are often in very good agreement with theirexperimental counterparts, allowing the revelation of detailed information about molecularconformations inside the junction, molecule–metal contact structures, and intermolecularinteraction that is largely inaccessible experimentally.
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