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- W92192518 abstract "The inelastic current in Inelastic Electron Tunneling Spectroscopy (IETS) is due to the interaction of the tunneling electron with the vibrational modes of the molecule. The intensity of IETS spectrum should depend on the details of this interaction. Previously this interaction was described by making use of fictitious ‘partial charges’ located on each atom of the vibrating molecule. We report here a ‘first principle’ approach to the calculation of relative IETS peak intensities. Initial calculations have been made for Ethylene molecule. The present calculation employs a more realistic description of the molecular charge distribution and its vibrational properties. The charge density is obtained using linear combination of atomic orbital method. The polarization vectors and frequencies for the vibrating molecule is obtained using a force constant model. The electron-molecule interaction is dependent on the gradient of the molecular charge distribution with respect to nuclear displacements and consists of nuclear, Coulomb, and exchange terms. Our results for Ethylene molecule indicate that the interaction can not be described in terms of the partial charges located on each atom.KeywordsPartial ChargeTunneling ElectronEthylene MoleculeMolecular ChargeCoulomb ContributionThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves." @default.
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- W92192518 date "1978-01-01" @default.
- W92192518 modified "2023-09-27" @default.
- W92192518 title "A Model for Electron-Molecule Interaction in IETS" @default.
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- W92192518 doi "https://doi.org/10.1007/978-3-642-81228-6_8" @default.
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