On the mapping of electrostatic properties from the multipole description of the charge density
- 1 March 1992
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Acta Crystallographica Section A Foundations of Crystallography
- Vol. 48 (2) , 188-197
- https://doi.org/10.1107/s0108767391009820
Abstract
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.Keywords
This publication has 0 references indexed in Scilit: