Elastic electron scattering from rare gases with exact exchange: a new correlation-polarisation potential

Abstract

(ricevuto il 17 Marzo 1994; approvato il 21 Aprile 1994)Summary. --The many-body correlation forces which act between the impinging electron and the bound electrons of the target atoms are treated here using a newly developed correlation-polarisation potential that originates from the calculation of correlation energies in electronic bound states of atoms and molecules. The new formulation of such forces is shown to be particularly effective for the present systems once all the other forces at play are treated exactly within the Hartree-Fock scheme. The calculations of this paper compare our new density functional theory (DFT) approach (Gianturco and Rodriguez-Ruiz, 1993) with an earlier homogeneous electron gas (FEG) model for correlation forces (O'Connell and Lane, 1983) and clearly indicate the superior quality of a more realistic Hartree-Fock description of the density functional for the bound electrons. Excellent accord is obtained between experimental cross-sections and theoretical results, both for differential and integral elastic electron scattering cross-sections, over a very broad range of collision energies. PACS 34.80.Bm -Elastic scattering of electrons by atoms and molecules.

SCELib2: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach

“…A full description of the V DFT corr Density Functional Theory correlation polarization potential, has been given elsewhere by Gianturco and Rodriguez [19][20][21] and we only outline here its leading features. As for the relevant quantities reported so far the V DFT corr potential must be expanded over SASH of the A 1 irreps…”

Second-order distorted-wave study for low- and intermediate-energy elastic electron scattering by the hydrogen molecule

“…The main difficulty in trying to accurately incorporate the polarization effects into electron-molecule scattering calculations arises from the dynamic aspects of this interaction. Although some full ab initio treatments to account for these effects in low-energy electronmolecule scattering have been developed over the past years (Schneider andCollins 1983, Gibson et al 1984), most current calculations of low-energy electron-molecule scattering are still carried out using the parameter-free polarization-correlation model potentials (Jain 1993, Gianturco and Rodrigues-Ruiz 1994.…”