On the use of generalized x-ray scattering factors for analysis of charge density from gas-phase electron diffraction intensities

Generalized x-ray scattering factors for H2 (1Σg+) and N2 (1Σg+) are reported for [2‖2] and [3‖3] expansions. Results for O2 (3Σg−) include [2‖2], [3‖3], and [4‖4] expansions. The multipole analysis of the molecular x-ray form factor of these diatomics is a guide to a rational choice for the pseudoatom multipoles and for the radial basis functions in the Kohl–Bartell model [J. Chem. Phys. 51, 2891 (1969)]. It appears that by using more multipoles, relatively simple radial functions for the pseudoatoms are needed for a Kohl–Bartell model in the analysis of electron diffraction intensities for charge density information.