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.
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Received: 26 July 2002 / Accepted: 20 October 2002 / Published online: 30 January 2003
Correspondence to: P.M.W. Gill e-mail: peter.gill@nott.ac.uk
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Gill, P., O'Neill, D. & Besley, N. Two-electron distribution functions and intracules. Theor Chem Acc 109, 241–250 (2003). https://doi.org/10.1007/s00214-002-0411-5
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DOI: https://doi.org/10.1007/s00214-002-0411-5