X-ray and electron scattering from diatomic molecules in the first Born approximation

Abstract

The total and elastic x-ray scattering intensities from the diatomic molecules CO, N2, and O2 have been calculated within the Waller–Hartree theory. Near Hartree–Fock quality wavefunctions with extensive basis sets at experimental Re values have been employed. The calculated intensities reflect the full accuracy of the published wavefunctions. The electron–nuclear interference terms have also been computed and tabulated so that studies of high energy electron scattering intensities can be made. An independent atom model has been constructed from atomic wavefunctions, which served as a starting basis for calculations of the molecular wavefunctions. It is found in the scattering range for which 4π sinϑ/λ?10 Å−1, neither the total nor the elastic x-ray intensities can be sensibly neglected compared to the electron–nuclear interference terms for the three diatomic molecules studied in this work.