James W. Davenport

Use of the multiple‐scattering method for calculating the asymmetry parameter in the angle‐resolved photoelectron spectroscopy of N2, CO, CO2, COS, and CS2

Calculations based on the multiple‐scattering method have been performed for the asymmetry parameter (β) as a function of photon energy (from the ionization threshold to 2 Ry above threshold) for the gaseous molecules: N2, CO, CO2, COS, and CS2. For the diatomic molecules N2 and CO we have investigated the use of an overlapping spheres transition state model. The calculations were critically compared with experimental data in the literature. In addition, we have carried out angle‐resolved photoelectron spectroscopy on the five molecules using a polarized source of He(i) radiation. Although the calculations show in general good predictive capability, there are also several instances where these calculations seem inadequate and suggestions are made for future work.

MS‐Xα calculation of the elastic electron scattering cross sections and x‐ray absorption spectra of CX4 and SiX4 (X=H,F,Cl)

Multiple scattering Xα bound state and continuum calculations are used to study low energy elastic electron scattering cross sections and pre‐edge features in the x‐ray absorption spectra (XAS) of (C,Si)X4, X=H,F,Cl. Maxima in the electron scattering cross section are predicted to occur at energies below 4 eV in the t2 channel for CF4, CCl4, SiH4, and SiCl4. These maxima can be assigned to final state orbitals which are bound in XAS and well localized in space and a quantitative correspondence of such scattering ‘‘resonance’’ energies and XAS energies may be obtained using the transition state approach. For CH4 and SiF4 even those bound state orbitals giving the greatest XAS intensity are very diffuse, being essentially of Rydberg character. Broad electron scattering maxima are found at energies above 4 eV in these molecules which cannot be directly associated with the bound state orbitals dominating the XAS. The results thus establish that low energy electron scattering resonances and pre‐edge XAS are cl...

Exact study of charge-spin separation, pairing fluctuations, and pseudogaps in four-site Hubbard clusters

An exact study of charge-spin separation, pairing fluctuations, and pseudogaps is carried out by combining the analytical eigenvalues of the four-site Hubbard clusters with the grand canonical and canonical ensemble approaches in a multidimensional parameter space of temperature

Calculations of systematics in B2 structure 3d transition metal aluminides

(T)

Viscous flow simulation in a stenosis model using discrete particle dynamics: a comparison between DPD and CFD

, magnetic field

Bonding and brittleness in B2 structure 3d transition metal aluminides:; Ionic, directional, or does it make a difference

(h)

Measuring the hole-state anisotropy in MgB2 by electron energy-loss spectroscopy

, on-site interaction

Comment on the analysis of angle-dependent X-ray magnetic circular dichroism in systems with reduced dimensionality

(U)

On the sensitivity of electron and X-ray scattering factors to valence charge distributions

, and chemical potential

Electronic structure and photoionization cross sections of Li2, Na2, and K2

(ensuremath{mu})