Valence Structure from X-Ray Diffraction Data: Physical Properties

Abstract

It is assumed that the one‐electron density function for a molecular crystal can be determined from x‐ray diffraction data with the use of generalized x‐ray scattering factors. The relationship between several physical properties and electron population parameters are given. These include molecular dipole moments and atomic electric field gradients, which can be compared to results from other experiments. The physical properties that follow from electron population analysis can serve as criteria in judging the reliability of x‐ray diffraction data for charge density information.