Electron Densities from Gashyphen;Phase Electron Diffraction Intensities. II. Molecular Hartreendash;Fock Cross Sections

摘要

Differential cross sections for electron scattering based on molecular Hartreendash;Fock electron densities are compared with cross sections based on the independenthyphen;atom approximation for the molecules C2, N2, O2, F2, and CO. The results show that bonding effects on the electron density manifest themselves to the extent of several percent in the scattered intensity at small scattering angles. Furthermore, moleculehyphen;tohyphen;molecule variations in the shifts of electron density are clearly reflected in variations in the functional form of the scattered intensity. A comparison of the calculated intensities for N2and O2with preliminary experimental intensities suggests that electron scattering techniques now in development should be able to provide information about bonding and electron correlation effects competitive in accuracy with that of current quantumhyphen;mechanical calculations.