Download citation
Download citation
link to html
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.
Follow Acta Cryst. A
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds