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Theoretica chimica acta

, Volume 47, Issue 1, pp 51–58 | Cite as

The analysis of electron pair distribution functions in molecules

  • Ian L. Cooper
  • Christopher N. M. Pounder
Original Investigations

Abstract

Electron pair distribution functions are analyzed for a variety of SCF+CI wavefunctions, for a range of simple molecules. The statistical correlation between electrons of like spin introduced by the antisymmetry requirement on the many-electron wavefunction is contrasted with the manner in which unlike-spin electron correlation is introduced through the inclusion of configuration interaction.

Key words

Electron pair distribution 

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Copyright information

© Springer-Verlag 1978

Authors and Affiliations

  • Ian L. Cooper
    • 1
  • Christopher N. M. Pounder
    • 1
  1. 1.School of ChemistryUniversity of Newcastle upon TyneNewcastle upon TyneEngland

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