A formalism for deriving electrostatic potentials in crystals is presented, with emphasis on the choice of origin and the determination of the mean inner potential. Conditions for applying the conventional origin chosen for isolated molecules are specified. The formalism is applied to orthoboric acid, and maps of the electrostatic potentials are presented. Extinction appears to be a severe problem in mapping electrostatic potentials, and its effects are investigated with a multipole expansion of the electron density. The effects of thermal motion are seen to be small at points far from the atomic core regions.
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Sommer‐Larsen et al. (1990) studied this question.