Chapter

Chapter 3.5 Classification and use of electron density data

Definition and exchange of crystallographic data

First Online Edition (2006)

Part 3. CIF data definition and classification

  1. P. R. Mallinson1,
  2. I. D. Brown2

Published Online: 1 JAN 2006

DOI: 10.1107/97809553602060000737

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Mallinson, P. R. and Brown, I. D. 2006. Classification and use of electron density data. International Tables for Crystallography. G:3:3.5:141–143.

Author Information

  1. 1

    Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, Scotland

  2. 2

    Brockhouse Institute for Materials Research, McMaster University, Hamilton, Ontario, Canada L8S 4M1

Publication History

  1. Published Online: 1 JAN 2006

Abstract

The electron density CIF dictionary (rhoCIF) provides terms suitable for a representation in software of the electron density distributions in crystals. It has been developed under the aegis of the IUCr Commission on Charge, Spin and Momentum Densities. The contents of the dictionary are adequate not only to record the results of experimental measurements, but also to represent a theoretical electron density that has been fitted with an appropriate model.

Keywords:

  • electron density Crystallographic Information File;
  • electron density;
  • rhoCIF dictionary;
  • density functional theory;
  • multipole expansion model