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
Published Online: 1 JAN 2006
© International Union of Crystallography 2006
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.
- Published Online: 1 JAN 2006
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.
- electron density Crystallographic Information File;
- electron density;
- rhoCIF dictionary;
- density functional theory;
- multipole expansion model