Theoretical Chemistry Accounts

, Volume 109, Issue 5, pp 241–250

Two-electron distribution functions and intracules

  • Peter M.W. Gill
  • Darragh P. O'Neill
  • Nicholas A. Besley
Feature article

DOI: 10.1007/s00214-002-0411-5

Cite this article as:
Gill, P., O'Neill, D. & Besley, N. Theor Chem Acc (2003) 109: 241. doi:10.1007/s00214-002-0411-5

Abstract.

 Two-electron distribution functions and intracules are functions of electronic coordinates and occupy an important, and frequently overlooked, middle ground between the beguiling simplicity of electron densities and the bewildering complexity of wavefunctions. We survey the functions that have been considered by earlier workers and introduce two new ones, the Wigner intracule and the action intracule, that have not previously been discussed. To illustrate their usefulness, we consider the intracules of jellium, a few small atoms and the dissociating hydrogen molecule.

Keywords: Position intracule – Momentum intracule – Wigner intracule 

Copyright information

© Springer-Verlag Berlin Heidelberg 2003

Authors and Affiliations

  • Peter M.W. Gill
    • 1
  • Darragh P. O'Neill
    • 1
  • Nicholas A. Besley
    • 1
  1. 1.School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United KingdomGB

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