Scattering of fast electrons and X-rays from CO2 molecules

Self-consistent field (SCF) wave functions for CO2 are used to calculate cross sections for the elastic and inelastic scattering of fast electrons and x-rays from CO2 molecules. The effects of basis set choice and free rotation on these cross sections are investigated. The utility of an approximate scheme to correct SCF inelastic cross sections for the effects of electron correlation is examined. The probability density for the interelectronic distance, or radial intracule density, is obtained as a by-product.