Electron correlation and binding effects in measured electron-scattering cross sections of CO2.

Abstract

Differential elastic high-energy electron-scattering cross sections for C${\mathrm{O}}_{2}$ have been measured and, with use of earlier total results, inelastic cross sections were derived. A comparison with the independent-atom model, molecular Hartree-Fock, and configuration-interaction calculations reveals the importance of the electron correlation for a first-order density property (elastic scattering) and a second-order one (inelastic scattering). Integral quantities such as the potential-energy differences $\ensuremath{\Delta}{V}_{\mathrm{ee}}(\mathrm{exchange})$ and $\ensuremath{\Delta}{V}_{\mathrm{ne}}+\ensuremath{\Delta}{V}_{\mathrm{ee}}(\mathrm{Coulomb})$ are determined. In addition, the first precise molecular structure of a molecule has been derived from only elastic data.