Tables for
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 3.5, pp. 141-143

Chapter 3.5. Classification and use of electron density data

P. R. Mallinsona* and I. D. Brownb

aDepartment of Chemistry, University of Glasgow, Glasgow G12 8QQ, Scotland, and bBrockhouse Institute for Materials Research, McMaster University, Hamilton, Ontario, Canada L8S 4M1
Correspondence e-mail:


Bader, R. F. W. (1990). Atoms in molecules: a quantum theory. Oxford University Press.
Clementi, E. & Roetti, C. (1974). Roothan–Hartree–Fock atomic wavefunctions. Basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms. At. Data Nucl. Data Tables, 14, 177–478.
Coppens, P. (1997). X-ray charge densities and chemical bonding. Oxford University Press.
Hall, S. R. & Bernstein, H. J. (1996). CIF applications. V. CIFtbx2: extended tool box for manipulating CIFs. J. Appl. Cryst. 29, 598–603.
Hansen, N. K. & Coppens, P. (1978). Testing aspherical atom refinements on small-molecule data sets. Acta Cryst. A34, 909–921.
Hohenberg, P. & Kohn, W. (1964). Inhomogeneous electron gas. Phys. Rev. (Second Series), 136, B864–B871.
Kohn, W., Becke, A. D. & Parr, R. G. (1996). Density functional theory of electronic structure. J. Phys. Chem. 100, 12974–12980.
Koritsanszky, T., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S., Mallinson, P. R., Farrugia, L., Su, Z. & Hansen, N. K. (2003). XD. Computer program package for multipole refinement and topological analysis of electron densities from diffraction data. .
Koritsanszky, T. S. & Coppens, P. (2001). Chemical applications of X-ray charge density analysis. Chem. Rev. 101, 1583–1627.
Labanowski, J. K. & Andzelm, J. W. (1991). Density-functional methods in chemistry. New York: Springer-Verlag.
Mallinson, P. R., Wozniak, K., Smith, G. T. & McCormack, K. L. (1997). A charge density analysis of cationic and anionic hydrogen bonds in a `proton sponge' complex. J. Am. Chem. Soc. 119, 11502–11509.
Nagy, A. (1998). Density functional. Theory and application to atoms and molecules. Phys. Rep. 298, 2–79.
Spackman, M. A. & Brown, A. S. (1994). Charge densities from X-ray diffraction data. R. Soc. Chem. Ann. Rep. Sect. C, pp. 175–212.
Stewart, R. F. (1973). Electron population analysis with generalized X-ray scattering factors: higher multipoles. J. Chem. Phys. 58, 1668–1676.
Ziegler, T. (1991). Approximate density functional theory as a practical tool in molecular energetics and dynamics. Chem. Rev. 91, 651–667.