On the mapping of electrostatic properties from the multipole description of the charge density.
A method is presented to calculate the electrostatic potential, the electric field and the electric-field gradient in a crystal from the atomic multipole expansion of the experimental charge density, as described by the Hansen-Coppens formalism [Hansen & Coppens (1978), Acta Cryst. A34, 909-921]. The electrostatic properties are expressed in terms of the positions and the charge-density parameters of the individual atoms. Contributions due to the procrystal charge density and the deformation charge density are compared. The method is illustrated by the calculation of the electrostatic potential maps of fully deuterated benzene and of iron(II) tetraphenylporphyrin.
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Chemistry Department, SUNY, Buffalo 14214.
Coppens
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D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003460:Crystallization; D004563:Electrochemistry; D008665:Metalloporphyrins / Q000737:chemistry; D008956:Models, Chemical; D011487:Protein Conformation; D014961:X-Ray Diffraction
D008665:Metalloporphyrins; C032547:iron tetraphenylporphyrin