Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin - art. no. 044501

A relation connecting the integrated total x-ray scattering intensity and t he electron-pair relative-motion density at the origin or electron-electron coalescence density, I(0), is put forward. This link shows that the electr on-electron coalescence density can be deter-mined by the experiment. In ad dition, the proposed relation opens the possibility for assessing the quali ty of the theoretical calculations of the electron-electron coalescence den sity against experimental data. A series of atomic and molecular integrated x-ray scattering intensities are reported from the theoretically determine d electron-electron coalescence data. Additionally, the integrated elastic and inelastic components are determined and their importance in describing the charge concentration and the exchange and correlation effects in molecu lar systems is discussed.