Atoms in molecules

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Abstract
A set of spherical density basis functions for atoms sodium through argon have been obtained by least squares fitting of the corresponding electron density function for the ground state. These density functions, conveniently scaled, can be used in electron population analysis of molecules. To make this population analysis more flexible the density basis functions are split into two inner (K and L shell) parts and one outer (M shell) part. This technique gives populations which are relatively independent of the orbital bases used in spanning the molecular wavefunction. These density functions can be easily converted to scattering factors to be used in similar population analysis of accurate X-ray diffraction data.