Deconvolution of Molecular Beam Inelastic Scattering Data

Vibrational inelastic scattering effects in molecular electronics.

We describe how to treat the interaction of traveling electrons with localized vibrational modes in nanojunctions. We present a multichannel scattering technique, which can be applied to calculate the transport properties for realistic systems, and we show how it is related to other methods that are useful in particular cases. We apply our technique to describe recent experiments on the conduct...

Inelastic Scattering

Molecular Dynamics Calculation of Neutron Inelastic Scattering from Water*

The data generated by a molecular dynamics calculation on liquid water at 1 gm CM-3 and 10 °C have been used to simulate a neutron inelastic scattering experiment on water. It is shown that already at K '' 1 A-i the function w 2Snc(K, w)/K 2 i5 a good replica of the spectrum of proton velocity autocorrelation . It is emphasized that the separation of (K, o) into quasielastic and inelastic parts...

First Principles Description of Inelastic Scattering in Molecular Conductors

The intense investigations of molecular devices, as an alternative to standard electronics components, underlines the need to model the conduction mechanisms of nano-scale conductors. In addition to measurements of the elastic conductance through point-contacts, atomic-wires and molecules, recent experiments have shown inelastic tunneling currents through, for example, a hydrogen molecule attac...

Proton inelastic scattering to continuum studied with antisymmetrized molecular dynamics.

Intermediate energy (p, p′x) reaction is studied with antisymmetrized molecular dynamics (AMD) in the cases of Ni target with Ep = 120 MeV and C target with Ep = 200 and 90 MeV. Angular distributions for various Ep′ energies are shown to be reproduced well without any adjustable parameter, which shows the reliability and usefulness of AMD in describing light-ion reactions. Detailed analyses of ...