If you need an accessible version of this item please contact JSTOR User Support

Molecular Orbital Perturbation Theory. I. A Perturbation Method Based on Self-Consistent Orbitals

J. A. Pople
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences
Vol. 233, No. 1193 (Dec. 20, 1955), pp. 233-241
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/99881
Page Count: 9
  • Download PDF
  • Cite this Item

You are not currently logged in.

Access your personal account or get JSTOR access through your library or other institution:

login

Log in to your personal account or through your institution.

If you need an accessible version of this item please contact JSTOR User Support
Molecular Orbital Perturbation Theory. I. A Perturbation Method Based on Self-Consistent Orbitals
Preview not available

Abstract

This paper develops a method of investigating changes in the electronic structure of a molecule caused by a perturbation such as a substituent or the field of another particle. The method is based on a Hamiltonian including electron interaction. The total wave function for the perturbed molecule is written as a linear combination of approximate self-consistent molecular orbital functions for the ground and excited states of the unperturbed system. First- and second-order expressions for changes in energy and charge distribution are given which are generalizations of results previously obtained using an independent-electron model.

Page Thumbnails

  • Thumbnail: Page 
233
    233
  • Thumbnail: Page 
234
    234
  • Thumbnail: Page 
235
    235
  • Thumbnail: Page 
236
    236
  • Thumbnail: Page 
237
    237
  • Thumbnail: Page 
238
    238
  • Thumbnail: Page 
239
    239
  • Thumbnail: Page 
240
    240
  • Thumbnail: Page 
241
    241